3-(diethylboryl)pyridine (CED0173303)

Record Information

Version

1.0

Creation Date

2016-06-03 10:38:03 UTC

Update Date

2026-08-25 12:04:35 UTC

Accession Number

CHEM043142

Identification

Common Name

3-(diethylboryl)pyridine

Class

Small Molecule

Description

3-(diethylboryl)pyridine belongs to the pyridines and derivatives, a class of organoheterocyclic compounds within the organic compounds. This compound has the chemical formula C9H14BN and an average molecular weight of 147.03 g/mol. It has been found in or released from one recorded source: drinking water and water supply (drinking water). 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

C₉H₁₄BN

Average Molecular Mass

147.030 g/mol

Monoisotopic Mass

147.122 g/mol

CAS Registry Number

89878-14-8

IUPAC Name

3-(diethylboranyl)pyridine

Traditional Name

3-(diethylboranyl)pyridine

SMILES

CCB(CC)C1=CN=CC=C1

InChI Identifier

InChI=1S/C9H14BN/c1-3-10(4-2)9-6-5-7-11-8-9/h5-8H,3-4H2,1-2H3

InChI Key

OJKBCQOJVMAHDX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Not Available

Direct Parent

Pyridines and derivatives

Alternative Parents

Substituents

Pyridine
Heteroaromatic compound
Dialkylborane
Azacycle
Organic metalloid salt
Organic nitrogen compound
Alkylborane
Organopnictogen compound
Hydrocarbon derivative
Organic salt
Organonitrogen compound
Organoboron compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	4.91 g/L	ALOGPS
logP	2.94	ALOGPS
logP	2.78	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Basic)	4.93	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	12.89 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	43.55 m³·mol⁻¹	ChemAxon
Polarizability	18.03 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0900000000-6178e07349ea6ba93286	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-009x-9200000000-730dcf21eae7dbf7aa27	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0pi0-8900000000-240ebf1e683ea70f475c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-1900000000-0d7fa8f2836b39270119	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00mk-9800000000-845aa80bc15fffe7a629	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-9000000000-6f21b0c8268a5c9af47f	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
235.0	Log mg/kg	[130:420]	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
511	Conductors Or Conductive Bodies Characterised By The Conductive Materials	Electrical & Electronic Equipment	Not Available
611	Anti Perspirants Or Body Deoderants	Personal care & cosmetics	Not Available
618	Lip Makeup Products	Personal care & cosmetics	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	Cytochrome P450 2A6	P11509	Humans	Predicted (SEA)	3.58106
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	741.125
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	991.877
Click to view 3D structure	Cytochrome P450 2E1	P05181	Humans	Predicted (SEA)	3.03612
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	416.182
Click to view 3D structure	Cytochrome P450 2B6	P20813	Humans	Predicted (SEA)	34.5651
Click to view 3D structure	Lycopene beta-cyclase	P21687	Pantoea ananas	Predicted (SEA)	3.50322
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	1129.2
Click to view 3D structure	Cytochrome P450 11B1, mitochondrial	P15538	Humans	Predicted (SEA)	40.8708
Click to view 3D structure	Cytochrome P450 11B2, mitochondrial	P19099	Humans	Predicted (SEA)	41.8829
Click to view 3D structure	Cytochrome P450 2A5	P20852	Mus musculus	Predicted (SEA)	3.34752
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	1106.63
Click to view 3D structure	Primary amine oxidase	Q43077	Pisum sativum	Predicted (SEA)	1.55698
Click to view 3D structure	Aromatase	P11511	Humans	Predicted (SEA)	137.56
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	550.861
Click to view 3D structure	Glycogen synthase kinase-3 beta	P49841	Humans	Predicted (SEA)	2062.38
Click to view 3D structure	Vascular endothelial growth factor receptor 2	P35968	Humans	Predicted (SEA)	2573.93
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Q13627	Humans	Predicted (SEA)	2086.44
Click to view 3D structure	Cytochrome P450 2C8	P10632	Humans	Predicted (SEA)	642.256
Click to view 3D structure	Death-associated protein kinase 3	O43293	Humans	Predicted (SEA)	1746.31
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	1928.79
Click to view 3D structure	Rho-associated protein kinase 1	Q13464	Humans	Predicted (SEA)	2287.52
Click to view 3D structure	Neuronal acetylcholine receptor subunit alpha-7	P36544	Humans	Predicted (SEA)	212.217
Click to view 3D structure	Thromboxane-A synthase	P24557	Humans	Predicted (SEA)	97.3115
Click to view 3D structure	Steroid 17-alpha-hydroxylase/17,20 lyase	P05093	Humans	Predicted (SEA)	56.9078