3-{[(3-cyanopyridin-2-yl)amino]methyl}benzoic acid

• ChemBase ID: 246791
• Molecular Formular: C14H11N3O2
• Molecular Mass: 253.25604
• Monoisotopic Mass: 253.08512661
• SMILES: c1(c(C#N)cccn1)NCc1cc(C(=O)O)ccc1
• Canonical SMILES: N#Cc1cccnc1NCc1cccc(c1)C(=O)O
• InChI: InChI=1S/C14H11N3O2/c15-8-12-5-2-6-16-13(12)17-9-10-3-1-4-11(7-10)14(18)19/h1-7H,9H2,(H,16,17)(H,18,19)
• InChIKey: WYUQZODHMPUTKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3-cyanopyridin-2-yl)amino]methyl}benzoic acid
• IUPAC Traditional name: 3-{[(3-cyanopyridin-2-yl)amino]methyl}benzoic acid
• Synonyms: 3-{[(3-cyanopyridin-2-yl)amino]methyl}benzoic acid

Database IDs

• MDL Number: MFCD13166803
• PubChem SID: 164302701
• PubChem CID: 60893891

CALCULATED PROPERTIES

• Acid pKa: 4.068003
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5801868
• LogD (pH = 7.4): -1.079934
• Log P: 1.7370119
• Molar Refractivity: 71.9988 cm^3
• Polarizability: 26.16754 Å^3
• Polar Surface Area: 86.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 2.044

Product Information

• Purity: 95%