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

• ChemBase ID: 293913
• Molecular Formular: C14H15N3O2
• Molecular Mass: 257.2878
• Monoisotopic Mass: 257.11642674
• SMILES: O=C([C@@H]1Cc2c(n(Cc3ccccc3)cn2)CN1)O
• Canonical SMILES: OC(=O)[C@H]1NCc2c(C1)ncn2Cc1ccccc1
• InChI: InChI=1S/C14H15N3O2/c18-14(19)12-6-11-13(7-15-12)17(9-16-11)8-10-4-2-1-3-5-10/h1-5,9,12,15H,6-8H2,(H,18,19)/t12-/m0/s1
• InChIKey: SVZOSNIYDNSUMW-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6S)-3-benzyl-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC Traditional name: (6S)-3-benzyl-4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• Synonyms: (S)-3-Benzyl-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid

Database IDs

• CAS Number: 768322-42-5
• PubChem SID: 180679444
• PubChem CID: 14457612

CALCULATED PROPERTIES

• Acid pKa: 1.4237624
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6333188
• LogD (pH = 7.4): -1.4469635
• Log P: -1.4278384
• Molar Refractivity: 70.2093 cm^3
• Polarizability: 27.172737 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%