(1-phenyl-1H-pyrazol-4-yl)methanamine

• ChemBase ID: 24520
• Molecular Formular: C10H11N3
• Molecular Mass: 173.21444
• Monoisotopic Mass: 173.09529737
• SMILES: n1(ncc(c1)CN)c1ccccc1
• Canonical SMILES: NCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C10H11N3/c11-6-9-7-12-13(8-9)10-4-2-1-3-5-10/h1-5,7-8H,6,11H2
• InChIKey: GSCUJPMBXNFQAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-phenyl-1H-pyrazol-4-yl)methanamine
• IUPAC Traditional name: (1-phenylpyrazol-4-yl)methanamine
• Synonyms: (1-PHENYL-1H-PYRAZOL-4-YL)METHANAMINE; 1-(1-phenyl-1H-pyrazol-4-yl)methanamine; (1-Phenyl-1H-pyrazol-4-yl)methylamine

Database IDs

• CAS Number: 400877-10-3; 19730-17-7
• MDL Number: MFCD02656664
• PubChem SID: 160987827
• PubChem CID: 4327684

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7322615
• LogD (pH = 7.4): -0.45388925
• Log P: 1.1848328
• Molar Refractivity: 52.8931 cm^3
• Polarizability: 20.80675 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.148

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%