3-(trifluoromethyl)-5H,6H,7H,8H-imidazo[1,5-a]pyridine-7-carboxylic acid hydrochloride

• ChemBase ID: 245459
• Molecular Formular: C9H10ClF3N2O2
• Molecular Mass: 270.6361096
• Monoisotopic Mass: 270.03828991
• SMILES: c1(n2c(cn1)CC(C(=O)O)CC2)C(F)(F)F.Cl
• Canonical SMILES: OC(=O)C1CCn2c(C1)cnc2C(F)(F)F.Cl
• InChI: InChI=1S/C9H9F3N2O2.ClH/c10-9(11,12)8-13-4-6-3-5(7(15)16)1-2-14(6)8;/h4-5H,1-3H2,(H,15,16);1H
• InChIKey: WXXIJSQPSWKGLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethyl)-5H,6H,7H,8H-imidazo[1,5-a]pyridine-7-carboxylic acid hydrochloride
• IUPAC Traditional name: 3-(trifluoromethyl)-5H,6H,7H,8H-imidazo[1,5-a]pyridine-7-carboxylic acid hydrochloride
• Synonyms: 3-(trifluoromethyl)-5H,6H,7H,8H-imidazo[1,5-a]pyridine-7-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD23144070
• PubChem SID: 164301369
• PubChem CID: 71757719

CALCULATED PROPERTIES

• Acid pKa: 4.0154095
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.48974362
• LogD (pH = 7.4): -2.0274744
• Log P: 0.67195445
• Molar Refractivity: 48.1434 cm^3
• Polarizability: 17.627934 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.445

Product Information

• Purity: 95%