[3-(1H-pyrazol-1-ylmethyl)phenyl]methanamine

• ChemBase ID: 78585
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: n1cccn1Cc1cccc(c1)CN
• Canonical SMILES: NCc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C11H13N3/c12-8-10-3-1-4-11(7-10)9-14-6-2-5-13-14/h1-7H,8-9,12H2
• InChIKey: XKFHMAZBNKKNMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(1H-pyrazol-1-ylmethyl)phenyl]methanamine
• IUPAC Traditional name: [3-(pyrazol-1-ylmethyl)phenyl]methanamine
• Synonyms: 3-(1H-pyrazol-1-ylmethyl)benzylamine; [3-(1H-pyrazol-1-ylmethyl)phenyl]methanamine; 3-[(1H-Pyrazol-1-yl)methyl]benzylamine; 1-[3-(Aminomethyl)benzyl]-1H-pyrazole; {3-[(1H-Pyrazol-1-yl)methyl]phenyl}methylamine 97+%

Database IDs

• CAS Number: 562803-76-3
• MDL Number: MFCD08572164
• PubChem SID: 162043348
• PubChem CID: 16640564

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7369461
• LogD (pH = 7.4): -0.799858
• Log P: 1.2513474
• Molar Refractivity: 68.0474 cm^3
• Polarizability: 21.86822 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.167

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 90%; 95%