2-(2-methyl-1H-imidazol-1-yl)pyridine-4-carboxylic acid hydrochloride

• ChemBase ID: 284435
• Molecular Formular: C10H10ClN3O2
• Molecular Mass: 239.6583
• Monoisotopic Mass: 239.04615426
• SMILES: n1(c2cc(C(=O)O)ccn2)c(ncc1)C.Cl
• Canonical SMILES: OC(=O)c1ccnc(c1)n1ccnc1C.Cl
• InChI: InChI=1S/C10H9N3O2.ClH/c1-7-11-4-5-13(7)9-6-8(10(14)15)2-3-12-9;/h2-6H,1H3,(H,14,15);1H
• InChIKey: RTLQTVQFXBMKFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1H-imidazol-1-yl)pyridine-4-carboxylic acid hydrochloride
• IUPAC Traditional name: 2-(2-methylimidazol-1-yl)pyridine-4-carboxylic acid hydrochloride
• Synonyms: 2-(2-methyl-1H-imidazol-1-yl)pyridine-4-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD20502147
• PubChem SID: 180669966
• PubChem CID: 54595980

CALCULATED PROPERTIES

• Acid pKa: 3.595202
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2235074
• LogD (pH = 7.4): -1.8380175
• Log P: -1.1973745
• Molar Refractivity: 63.8599 cm^3
• Polarizability: 19.979929 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 262 - 264°C
• Hydrophobicity(logP): 1.069

Product Information

• Purity: 95%