[4-(1H-pyrazol-1-ylmethyl)phenyl]methanamine hydrochloride

• ChemBase ID: 78586
• Molecular Formular: C11H14ClN3
• Molecular Mass: 223.70196
• Monoisotopic Mass: 223.08762514
• SMILES: n1cccn1Cc1ccc(cc1)CN.Cl
• Canonical SMILES: NCc1ccc(cc1)Cn1cccn1.Cl
• InChI: InChI=1S/C11H13N3.ClH/c12-8-10-2-4-11(5-3-10)9-14-7-1-6-13-14;/h1-7H,8-9,12H2;1H
• InChIKey: QUVMWCVEYSYIOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(1H-pyrazol-1-ylmethyl)phenyl]methanamine hydrochloride
• IUPAC Traditional name: [4-(pyrazol-1-ylmethyl)phenyl]methanamine hydrochloride
• Synonyms: 4-(1H-pyrazol-1-ylmethyl)benzylamine hydrochloride; 4-(1H-Pyrazol-1-ylmethyl)benzylamine hydrochloride; 1-[4-(Aminomethyl)benzyl]-1H-pyrazole hydrochloride, tech; 1-[4-(1H-pyrazol-1-ylmethyl)phenyl]methanamine hydrochloride

Database IDs

• CAS Number: 904696-62-4
• MDL Number: MFCD07690519
• PubChem SID: 162043349
• PubChem CID: 16269819

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7382886
• LogD (pH = 7.4): -0.81213975
• Log P: 1.2513474
• Molar Refractivity: 68.0474 cm^3
• Polarizability: 21.868181 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198-199.5°C
• Hydrophobicity(logP): 0.977

Safety Information

• Storage Warning: Toxic

Product Information

• Purity: 95%; TECH
• Salt Data: HCl