[2-(1H-pyrazol-1-ylmethyl)phenyl]methanamine

• ChemBase ID: 58753
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: n1cccn1Cc1ccccc1CN
• Canonical SMILES: NCc1ccccc1Cn1cccn1
• InChI: InChI=1S/C11H13N3/c12-8-10-4-1-2-5-11(10)9-14-7-3-6-13-14/h1-7H,8-9,12H2
• InChIKey: QFYIZKYKKIPFMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(1H-pyrazol-1-ylmethyl)phenyl]methanamine
• IUPAC Traditional name: [2-(pyrazol-1-ylmethyl)phenyl]methanamine
• Synonyms: [2-(1H-Pyrazol-1-ylmethyl)benzyl]amine; 1-[2-(1H-pyrazol-1-ylmethyl)phenyl]methanamine

Database IDs

• CAS Number: 878466-22-9
• MDL Number: MFCD08245275
• PubChem SID: 162063516
• PubChem CID: 9361759

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.7498426
• Log P: 1.2513474
• Molar Refractivity: 68.0474 cm^3
• Polarizability: 21.868452 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.731115

PROPERTIES

Physical Property

• Melting Point: 47 - 49°C
• Hydrophobicity(logP): 0.927

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%