(1,1'-Biphenyl)-2-carboxamide (CED0026971)

Record Information

Version

1.0

Creation Date

2026-04-03 13:34:59 UTC

Update Date

2026-04-03 13:34:59 UTC

Accession Number

CHEM064707

Identification

Common Name

(1,1'-Biphenyl)-2-carboxamide

Class

Small Molecule

Description

(1,1'-Biphenyl)-2-carboxamide belongs to the biphenyls and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. It is classified under the benzenoids superclass. This compound has the formula C13H11N1O1 and an average molecular weight of 197.24 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₃H₁₁N₁O₁

Average Molecular Mass

197.237 g/mol

Monoisotopic Mass

197.084 g/mol

CAS Registry Number

13234-79-2

IUPAC Name

[1,1'-biphenyl]-2-carboxamide

Traditional Name

[1,1'-biphenyl]-2-carboxamide

SMILES

NC(=O)C1=CC=CC=C1C1=CC=CC=C1

InChI Identifier

InChI=1S/C13H11NO/c14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,(H2,14,15)

InChI Key

GTKIGDZXPDCIKR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenyls and derivatives

Direct Parent

Biphenyls and derivatives

Alternative Parents

Substituents

Biphenyl
Benzoic acid or derivatives
Benzamide
Benzoyl
Primary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.06 g/L	ALOGPS
logP	2.03	ALOGPS
logP	2.47	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	15.05	ChemAxon
pKa (Strongest Basic)	-0.54	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	43.09 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	60.27 m³·mol⁻¹	ChemAxon
Polarizability	21.25 Å³	ChemAxon
Number of Rings	2	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 GC-MS	Predicted GC-MS Spectrum	splash10-001j-1900000000-2891f7ec61c3599eb874	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0900000000-343389003754912d7a37	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0900000000-69cb0e3b528bc1fb4ff9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0900000000-2b35b1e311728556a853	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udj-0900000000-09a75f45a128b18c0b9d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0f6x-9700000000-3d5a16ea5732e0ba7023	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9800000000-be8dd33ecbf0c280bc72	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
1284.0	Log mg/kg	[720:2300]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
633	Azo Dyes	Textiles, leather & furnishings	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	Protective antigen	P13423	Bacillus anthracis	Predicted (SEA)	1.55698
Click to view 3D structure	Inhibitor of nuclear factor kappa-B kinase subunit beta	O14920	Humans	Predicted (SEA)	52.159
Click to view 3D structure	Tyrosine-protein kinase JAK3	P52333	Humans	Predicted (SEA)	358.418
Click to view 3D structure	Tyrosine-protein kinase JAK2	O60674	Humans	Predicted (SEA)	363.789
Click to view 3D structure	Glycogen synthase kinase-3 beta	P49841	Humans	Predicted (SEA)	416.182
Click to view 3D structure	Cell division cycle 7-related protein kinase	O00311	Humans	Predicted (SEA)	141.919
Click to view 3D structure	Serine/threonine-protein kinase Chk1	O14757	Humans	Predicted (SEA)	287.886
Click to view 3D structure	Inhibitor of nuclear factor kappa-B kinase subunit epsilon	Q14164	Humans	Predicted (SEA)	153.597
Click to view 3D structure	Serine/threonine-protein kinase pim-1	P11309	Humans	Predicted (SEA)	345.106
Click to view 3D structure	Inhibitor of nuclear factor kappa-B kinase subunit alpha	O15111	Humans	Predicted (SEA)	109.923
Click to view 3D structure	cAMP-dependent protein kinase catalytic subunit alpha	P17612	Humans	Predicted (SEA)	291.39
Click to view 3D structure	Dual specificity protein kinase CLK4	Q9HAZ1	Humans	Predicted (SEA)	290.3
Click to view 3D structure	Mitogen-activated protein kinase 1	P28482	Humans	Predicted (SEA)	333.039
Click to view 3D structure	Leukotriene B4 receptor 2	Q9JJL9	Mus musculus	Predicted (SEA)	4.7488
Click to view 3D structure	Serine/threonine-protein kinase Chk2	O96017	Humans	Predicted (SEA)	244.758
Click to view 3D structure	Receptor-type tyrosine-protein kinase FLT3	P36888	Humans	Predicted (SEA)	579.899
Click to view 3D structure	RAC-alpha serine/threonine-protein kinase	P31749	Humans	Predicted (SEA)	356.16
Click to view 3D structure	Vascular endothelial growth factor receptor 3	P35916	Humans	Predicted (SEA)	320.505
Click to view 3D structure	Serine/threonine-protein kinase PLK1	P53350	Humans	Predicted (SEA)	314.122
Click to view 3D structure	MAP kinase-activated protein kinase 2	P49137	Humans	Predicted (SEA)	319.882
Click to view 3D structure	Fibroblast growth factor receptor 1	P11362	Humans	Predicted (SEA)	471.299
Click to view 3D structure	High affinity nerve growth factor receptor	P04629	Humans	Predicted (SEA)	436.812
Click to view 3D structure	Hepatocyte growth factor receptor	P08581	Humans	Predicted (SEA)	416.338
Click to view 3D structure	Serine/threonine-protein kinase PAK 4	O96013	Humans	Predicted (SEA)	344.716
Click to view 3D structure	Tyrosine-protein kinase Lck	P06239	Humans	Predicted (SEA)	569.467