(1-methyl-1H-pyrazol-5-yl)(phenyl)methanamine hydrochloride

• ChemBase ID: 31437
• Molecular Formular: C11H14ClN3
• Molecular Mass: 223.70196
• Monoisotopic Mass: 223.08762514
• SMILES: c1(n(ncc1)C)C(c1ccccc1)N.Cl
• Canonical SMILES: Cn1nccc1C(c1ccccc1)N.Cl
• InChI: InChI=1S/C11H13N3.ClH/c1-14-10(7-8-13-14)11(12)9-5-3-2-4-6-9;/h2-8,11H,12H2,1H3;1H
• InChIKey: BEOYEBINPGFXHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methyl-1H-pyrazol-5-yl)(phenyl)methanamine hydrochloride
• IUPAC Traditional name: (2-methylpyrazol-3-yl)(phenyl)methanamine hydrochloride
• Synonyms: C-(2-Methyl-2H-pyrazol-3-yl)-C-phenyl-methylamine hydrochloride

Database IDs

• MDL Number: MFCD11506569
• PubChem SID: 160994744
• PubChem CID: 46736503

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3866531
• LogD (pH = 7.4): 0.25870323
• Log P: 1.2311156
• Molar Refractivity: 67.5951 cm^3
• Polarizability: 21.86644 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false