methyl[(1-phenyl-1H-pyrazol-3-yl)methyl]amine hydrochloride

• ChemBase ID: 260865
• Molecular Formular: C11H14ClN3
• Molecular Mass: 223.70196
• Monoisotopic Mass: 223.08762514
• SMILES: n1(nc(cc1)CNC)c1ccccc1.Cl
• Canonical SMILES: CNCc1ccn(n1)c1ccccc1.Cl
• InChI: InChI=1S/C11H13N3.ClH/c1-12-9-10-7-8-14(13-10)11-5-3-2-4-6-11;/h2-8,12H,9H2,1H3;1H
• InChIKey: ABYUFZUHYBKRKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(1-phenyl-1H-pyrazol-3-yl)methyl]amine hydrochloride
• IUPAC Traditional name: methyl[(1-phenylpyrazol-3-yl)methyl]amine hydrochloride
• Synonyms: methyl[(1-phenyl-1H-pyrazol-3-yl)methyl]amine hydrochloride

Database IDs

• MDL Number: MFCD12197252
• PubChem SID: 164316775
• PubChem CID: 45791643

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9485636
• LogD (pH = 7.4): 0.7723186
• Log P: 1.6988851
• Molar Refractivity: 57.1455 cm^3
• Polarizability: 22.654535 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 1.564

Product Information

• Purity: 95%