[1-(4-methoxyphenyl)-1H-pyrazol-3-yl]methanamine hydrochloride

• ChemBase ID: 262218
• Molecular Formular: C11H14ClN3O
• Molecular Mass: 239.70136
• Monoisotopic Mass: 239.08253976
• SMILES: n1(nc(cc1)CN)c1ccc(cc1)OC.Cl
• Canonical SMILES: COc1ccc(cc1)n1ccc(n1)CN.Cl
• InChI: InChI=1S/C11H13N3O.ClH/c1-15-11-4-2-10(3-5-11)14-7-6-9(8-12)13-14;/h2-7H,8,12H2,1H3;1H
• InChIKey: SUNXKMPXDBNVDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(4-methoxyphenyl)-1H-pyrazol-3-yl]methanamine hydrochloride
• IUPAC Traditional name: [1-(4-methoxyphenyl)pyrazol-3-yl]methanamine hydrochloride
• Synonyms: [1-(4-methoxyphenyl)-1H-pyrazol-3-yl]methanamine hydrochloride

Database IDs

• MDL Number: MFCD12913100
• PubChem SID: 164318128
• PubChem CID: 45792003

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5301163
• LogD (pH = 7.4): 0.1053195
• Log P: 1.1086334
• Molar Refractivity: 58.8341 cm^3
• Polarizability: 23.29254 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): 1.324

Product Information

• Purity: 95%