4-(4-methoxyphenyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid|4-(4-Methoxy-phenyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine- 6-carboxylic acid|4-(4-methoxyphenyl)-3H,4H,5H,6H,7H...

General Information

Structure

Molecular Formula

C₁₄H₁₅N₃O₃

Molecular Mass

273.2872

Exact Mass

273.11134136

Charge

InChI

InChI=1S/C14H15N3O3/c1-20-9-4-2-8(3-5-9)12-13-10(15-7-16-13)6-11(17-12)14(18)19/h2-5,7,11-12,17H,6H2,1H3,(H,15,16)(H,18,19)

InChIKey

PFPSNQLRSLWTFM-UHFFFAOYSA-N

Canonic Smiles

COc1ccc(cc1)C1NC(Cc2c1nc[nH]2)C(=O)O

Isomeric Smiles

c12c(CC(NC1c1ccc(cc1)OC)C(=O)O)[nH]cn2

Calculated Properties

JChem

Acid pKa

1.1447974

H Acceptors

H Donor

LogD (pH = 5.5)

-1.9029564

LogD (pH = 7.4)

-1.7720397

Log P

-1.6925994

Molar Refractivity

71.446

Polarizability

27.945652

Polar Surface Area

87.24

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

4-(4-Methoxy-phenyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine- 6-carboxylic acid4-(4-Methoxy-phenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

IUPAC Traditional name

4-(4-methoxyphenyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid 4-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

IUPAC name

4-(4-methoxyphenyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid 4-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

Names and Identifiers

Registration numbers

PubChem SID

160993427

PubChem CID

3256462

MDL Number

MFCD00420637MFCD02057973

Registration numbers

Properties

Safety Information

TSCA Listed