(1-benzyl-1H-pyrazol-4-yl)methanamine hydrochloride

• ChemBase ID: 310211
• Molecular Formular: C11H14ClN3
• Molecular Mass: 223.70196
• Monoisotopic Mass: 223.08762514
• SMILES: n1(ncc(c1)CN)Cc1ccccc1.Cl
• Canonical SMILES: NCc1cnn(c1)Cc1ccccc1.Cl
• InChI: InChI=1S/C11H13N3.ClH/c12-6-11-7-13-14(9-11)8-10-4-2-1-3-5-10;/h1-5,7,9H,6,8,12H2;1H
• InChIKey: JMALFIQRGBHOSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-benzyl-1H-pyrazol-4-yl)methanamine hydrochloride
• IUPAC Traditional name: (1-benzylpyrazol-4-yl)methanamine hydrochloride
• Synonyms: C-(1-BENZYL-1H-PYRAZOL-4-YL)-METHYLAMINE HYDROCHLORIDE; [(1-benzyl-1H-pyrazol-4-yl)methyl]amine hydrochloride

Database IDs

• CAS Number: 936940-11-3

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6741917
• LogD (pH = 7.4): -0.42225862
• Log P: 1.2513474
• Molar Refractivity: 68.0474 cm^3
• Polarizability: 21.868933 Å^3
• Polar Surface Area: 43.84 Å^2

PROPERTIES

Product Information

• Purity: 98%