[3-(1-methyl-1H-pyrazol-5-yl)phenyl]methanamine

• ChemBase ID: 75995
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: n1ccc(n1C)c1cccc(c1)CN
• Canonical SMILES: NCc1cccc(c1)c1ccnn1C
• InChI: InChI=1S/C11H13N3/c1-14-11(5-6-13-14)10-4-2-3-9(7-10)8-12/h2-7H,8,12H2,1H3
• InChIKey: UPQOTZRZQXMJNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(1-methyl-1H-pyrazol-5-yl)phenyl]methanamine
• IUPAC Traditional name: [3-(2-methylpyrazol-3-yl)phenyl]methanamine
• Synonyms: 3-(1-methyl-1H-pyrazol-5-yl)benzylamine; 3-(1-Methyl-1H-pyrazol-5-yl)benzylamine 97%

Database IDs

• CAS Number: 934570-45-3
• MDL Number: MFCD09702399
• PubChem SID: 162040913
• PubChem CID: 24229625

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8864352
• LogD (pH = 7.4): -0.89165896
• Log P: 1.0941008
• Molar Refractivity: 68.4485 cm^3
• Polarizability: 23.274347 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

Product Information

• Purity: 97%