[2-(3-methyl-1H-pyrazol-1-yl)phenyl]methanamine

• ChemBase ID: 240408
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: n1(nc(cc1)C)c1c(CN)cccc1
• Canonical SMILES: NCc1ccccc1n1ccc(n1)C
• InChI: InChI=1S/C11H13N3/c1-9-6-7-14(13-9)11-5-3-2-4-10(11)8-12/h2-7H,8,12H2,1H3
• InChIKey: GSQKSUTWFBYKJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(3-methyl-1H-pyrazol-1-yl)phenyl]methanamine
• IUPAC Traditional name: [2-(3-methylpyrazol-1-yl)phenyl]methanamine
• Synonyms: [2-(3-methyl-1H-pyrazol-1-yl)phenyl]methanamine

Database IDs

• MDL Number: MFCD08699761
• PubChem SID: 164296318
• PubChem CID: 19627377

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6846837
• LogD (pH = 7.4): -0.8620031
• Log P: 1.3162029
• Molar Refractivity: 57.4846 cm^3
• Polarizability: 22.57073 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.417

Product Information

• Purity: 95%