[2-(1-methyl-1H-pyrazol-4-yl)phenyl]methanamine

• ChemBase ID: 243875
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: c1(cn(nc1)C)c1c(CN)cccc1
• Canonical SMILES: NCc1ccccc1c1cnn(c1)C
• InChI: InChI=1S/C11H13N3/c1-14-8-10(7-13-14)11-5-3-2-4-9(11)6-12/h2-5,7-8H,6,12H2,1H3
• InChIKey: FFHNYBIVNRFWJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(1-methyl-1H-pyrazol-4-yl)phenyl]methanamine
• IUPAC Traditional name: [2-(1-methylpyrazol-4-yl)phenyl]methanamine
• Synonyms: [2-(1-methyl-1H-pyrazol-4-yl)phenyl]methanamine

Database IDs

• MDL Number: MFCD12824278
• PubChem SID: 164299785
• PubChem CID: 53484310

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8268132
• LogD (pH = 7.4): -1.0083113
• Log P: 1.1740997
• Molar Refractivity: 68.571 cm^3
• Polarizability: 23.283892 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.797

Product Information

• Purity: 95%