[4-(1-methyl-1H-pyrazol-3-yl)phenyl]methanamine

• ChemBase ID: 75923
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: n1(ccc(n1)c1ccc(cc1)CN)C
• Canonical SMILES: NCc1ccc(cc1)c1ccn(n1)C
• InChI: InChI=1S/C11H13N3/c1-14-7-6-11(13-14)10-4-2-9(8-12)3-5-10/h2-7H,8,12H2,1H3
• InChIKey: ABWRSDPFKICMIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(1-methyl-1H-pyrazol-3-yl)phenyl]methanamine
• IUPAC Traditional name: [4-(1-methylpyrazol-3-yl)phenyl]methanamine
• Synonyms: 4-(1-methyl-1H-pyrazol-3-yl)benzylamine; 3-[4-(Aminomethyl)phenyl]-1-methyl-1H-pyrazole; 4-(1-Methyl-1H-pyrazol-3-yl)benzylamine; [4-(1-Methyl-1H-pyrazol-3-yl)phenyl]methylamine 97%

Database IDs

• CAS Number: 915707-40-3
• MDL Number: MFCD09702349
• PubChem SID: 162040841
• PubChem CID: 24229470

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4203124
• LogD (pH = 7.4): -0.42368692
• Log P: 1.55995
• Molar Refractivity: 68.199 cm^3
• Polarizability: 23.281523 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: 95%