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

• ChemBase ID: 64422
• Molecular Formular: C10H11N3
• Molecular Mass: 173.21444
• Monoisotopic Mass: 173.09529737
• SMILES: n1(nccc1)c1cc(CN)ccc1
• Canonical SMILES: NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C10H11N3/c11-8-9-3-1-4-10(7-9)13-6-2-5-12-13/h1-7H,8,11H2
• InChIKey: YWZKZHCZKIKAAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(1H-pyrazol-1-yl)phenyl]methanamine
• IUPAC Traditional name: [3-(pyrazol-1-yl)phenyl]methanamine
• Synonyms: 1-[3-(1H-pyrazol-1-yl)phenyl]methanamine; 3-(1H-Pyrazol-1-yl)benzylamine; 1-[3-(Aminomethyl)phenyl]-1H-pyrazole; [3-(1H-Pyrazol-1-yl)phenyl]methylamine; 3-Pyrazol-1-yl-benzylamine; (3-(1H-pyrazol-1-yl)phenyl)methanamine

Database IDs

• CAS Number: 687635-04-7
• MDL Number: MFCD03449005
• PubChem SID: 162030161
• PubChem CID: 730097

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.804896
• LogD (pH = 7.4): -0.880158
• Log P: 1.1848328
• Molar Refractivity: 52.8931 cm^3
• Polarizability: 20.806452 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Harmful/Air Sensitive/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%