2-(1H-pyrazol-1-ylmethyl)benzoic acid hydrochloride

• ChemBase ID: 277540
• Molecular Formular: C11H11ClN2O2
• Molecular Mass: 238.67024
• Monoisotopic Mass: 238.05090528
• SMILES: n1(nccc1)Cc1c(C(=O)O)cccc1.Cl
• Canonical SMILES: OC(=O)c1ccccc1Cn1cccn1.Cl
• InChI: InChI=1S/C11H10N2O2.ClH/c14-11(15)10-5-2-1-4-9(10)8-13-7-3-6-12-13;/h1-7H,8H2,(H,14,15);1H
• InChIKey: OLAMXJSTLNIQLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19982382
• PubChem SID: 164333450
• PubChem CID: 53536982

CALCULATED PROPERTIES

• Acid pKa: 3.6634977
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.06064609
• LogD (pH = 7.4): -1.5404311
• Log P: 1.6577507
• Molar Refractivity: 66.8302 cm^3
• Polarizability: 20.824728 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.658

Product Information

• Purity: 95%