6-(1H-imidazol-1-yl)pyridine-3-carboxylic acid

• ChemBase ID: 40736
• Molecular Formular: C9H7N3O2
• Molecular Mass: 189.17078
• Monoisotopic Mass: 189.05382648
• SMILES: n1(c2ncc(C(=O)O)cc2)cncc1
• Canonical SMILES: OC(=O)c1ccc(nc1)n1cncc1
• InChI: InChI=1S/C9H7N3O2/c13-9(14)7-1-2-8(11-5-7)12-4-3-10-6-12/h1-6H,(H,13,14)
• InChIKey: HHWABXGAQNCVFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1H-imidazol-1-yl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-(imidazol-1-yl)pyridine-3-carboxylic acid
• Synonyms: 6-(1H-Imidazol-1-yl)nicotinic acid

Database IDs

• CAS Number: 216955-75-8
• MDL Number: MFCD00140821
• PubChem SID: 162045499
• PubChem CID: 4602592

CALCULATED PROPERTIES

• Acid pKa: 3.8587582
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1078289
• LogD (pH = 7.4): -2.1776423
• Log P: -1.045057
• Molar Refractivity: 59.4192 cm^3
• Polarizability: 18.224619 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: > 270 °C; >270°C; 271 - 273°C
• Hydrophobicity(logP): 0.6

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%