5-(1H-pyrazol-1-ylmethyl)furan-2-carboxylic acid hydrochloride

• ChemBase ID: 271778
• Molecular Formular: C9H9ClN2O3
• Molecular Mass: 228.63236
• Monoisotopic Mass: 228.03016984
• SMILES: c1(oc(cc1)Cn1nccc1)C(=O)O.Cl
• Canonical SMILES: OC(=O)c1ccc(o1)Cn1cccn1.Cl
• InChI: InChI=1S/C9H8N2O3.ClH/c12-9(13)8-3-2-7(14-8)6-11-5-1-4-10-11;/h1-5H,6H2,(H,12,13);1H
• InChIKey: JIJLHYOLKTYXAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-pyrazol-1-ylmethyl)furan-2-carboxylic acid hydrochloride
• IUPAC Traditional name: 5-(pyrazol-1-ylmethyl)furan-2-carboxylic acid hydrochloride
• Synonyms: 5-(1H-pyrazol-1-ylmethyl)furan-2-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD18089428
• PubChem SID: 164327688
• PubChem CID: 50988782

CALCULATED PROPERTIES

• Acid pKa: 3.1659343
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5708394
• LogD (pH = 7.4): -2.6921206
• Log P: 0.4905107
• Molar Refractivity: 59.0986 cm^3
• Polarizability: 17.793118 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.134

Product Information

• Purity: 95%