(1R)-2-(benzylamino)-1-[(2S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]ethanol (CED0192239)

Record Information

Version

1.0

Creation Date

2016-06-03 10:40:33 UTC

Update Date

2026-03-26 21:40:52 UTC

Accession Number

CHEM043182

Identification

Common Name

(1R)-2-(benzylamino)-1-[(2S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]ethanol

Class

Small Molecule

Description

(1R)-2-(benzylamino)-1-[(2S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]ethanol belongs to the 1-benzopyrans, a subclass of benzopyrans within the organic compounds. This organoheterocyclic compound has the chemical formula C18H20FNO2 and an average molecular weight of 301.36 g/mol. It has been identified in drinking water and water supply sources. The recorded exposure route for this substance is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₈H₂₀FNO₂

Average Molecular Mass

301.361 g/mol

Monoisotopic Mass

301.148 g/mol

CAS Registry Number

1030385-16-0

IUPAC Name

(1R)-2-(benzylamino)-1-[(2S)-6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl]ethan-1-ol

Traditional Name

(1R)-2-(benzylamino)-1-[(2S)-6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl]ethanol

SMILES

[H][C@@](O)(CNCC1=CC=CC=C1)[C@]1([H])CCC2=CC(F)=CC=C2O1

InChI Identifier

InChI=1S/C18H20FNO2/c19-15-7-9-17-14(10-15)6-8-18(22-17)16(21)12-20-11-13-4-2-1-3-5-13/h1-5,7,9-10,16,18,20-21H,6,8,11-12H2/t16-,18+/m1/s1

InChI Key

UWHPUMRASBVSQY-AEFFLSMTSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

1-benzopyrans

Alternative Parents

Substituents

1-benzopyran
Phenylmethylamine
Benzylamine
Aralkylamine
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Aryl halide
Aryl fluoride
Secondary alcohol
1,2-aminoalcohol
Oxacycle
Secondary amine
Ether
Secondary aliphatic amine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Amine
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.027 g/L	ALOGPS
logP	3.4	ALOGPS
logP	3.23	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	13.82	ChemAxon
pKa (Strongest Basic)	8.7	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	41.49 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	83.62 m³·mol⁻¹	ChemAxon
Polarizability	31.83 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udl-7519000000-204734db442fd731245a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0096-5900000000-09588d303d360e7dc89c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9400000000-7ce8ad2dcc5a714c29bb	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0109000000-3a9c154473b0e2927e94	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0zfr-1902000000-1808549544adb9be5058	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-05i0-3900000000-b1e4c569b90b88d7222a	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
1133.0	Log mg/kg	[640:2000]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
115	Drinking water	Drinking water & water supply	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	D(2) dopamine receptor	P61169	Rat	Predicted (SEA)	199.839
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P19327	Rattus norvegicus	Predicted (SEA)	217.511
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	285.162
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	375.467
Click to view 3D structure	D(4) dopamine receptor	P21917	Humans	Predicted (SEA)	225.685
Click to view 3D structure	Cholinesterase	P81908	Equus caballus	Predicted (SEA)	274.963
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P08908	Humans	Predicted (SEA)	814.848
Click to view 3D structure	GABA transporter 4	P31650	Mus musculus	Predicted (SEA)	12.2223
Click to view 3D structure	Sodium/calcium exchanger 1	P32418	Humans	Predicted (SEA)	7.31783
Click to view 3D structure	Cholinesterase	P06276	Humans	Predicted (SEA)	489.282
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P14842	Rattus norvegicus	Predicted (SEA)	744.005
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	1165.4
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q60492	Cavia porcellus	Predicted (SEA)	654.401
Click to view 3D structure	D(1B) dopamine receptor	P21918	Humans	Predicted (SEA)	517.542
Click to view 3D structure	D(1A) dopamine receptor	P21728	Humans	Predicted (SEA)	932.867
Click to view 3D structure	Sodium- and chloride-dependent GABA transporter 1	P31648	Mus musculus	Predicted (SEA)	25.7681
Click to view 3D structure	Sodium-dependent dopamine transporter	P23977	Rattus norvegicus	Predicted (SEA)	463.359
Click to view 3D structure	Sodium-dependent serotonin transporter	P31652	Rattus norvegicus	Predicted (SEA)	721.273
Click to view 3D structure	Glutamate receptor ionotropic, NMDA 2B	Q13224	Humans	Predicted (SEA)	182.245
Click to view 3D structure	Beta-secretase 1	P56817	Humans	Predicted (SEA)	465.928
Click to view 3D structure	Vacuolar protein sorting-associated protein 4B	O75351	Humans	Predicted (SEA)	5.60514
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	1587.03
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	1353.8
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	2462.99
Click to view 3D structure	Norepinephrine transporter	Q9WTR4	Rattus norvegicus	Predicted (SEA)	288.198