[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methanamine

• ChemBase ID: 77443
• Molecular Formular: C12H15N3
• Molecular Mass: 201.2676
• Monoisotopic Mass: 201.1265975
• SMILES: n1c(cc(n1c1ccc(cc1)CN)C)C
• Canonical SMILES: NCc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C12H15N3/c1-9-7-10(2)15(14-9)12-5-3-11(8-13)4-6-12/h3-7H,8,13H2,1-2H3
• InChIKey: PARNNKGLJSIUFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methanamine
• IUPAC Traditional name: [4-(3,5-dimethylpyrazol-1-yl)phenyl]methanamine
• Synonyms: 4-(3,5-Dimethyl-1H-pyrazol-1-yl)benzylamine 97%; 4-(3,5-dimethyl-1H-pyrazol-1-yl)benzylamine

Database IDs

• CAS Number: 930111-11-8
• MDL Number: MFCD04971082
• PubChem SID: 162042315
• PubChem CID: 16640534

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4801608
• LogD (pH = 7.4): -0.5985004
• Log P: 1.5157642
• Molar Refractivity: 62.6343 cm^3
• Polarizability: 24.333757 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 90%