1-(1-phenyl-1H-pyrazol-4-yl)ethan-1-amine

• ChemBase ID: 281706
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: n1(ncc(c1)C(N)C)c1ccccc1
• Canonical SMILES: CC(c1cnn(c1)c1ccccc1)N
• InChI: InChI=1S/C11H13N3/c1-9(12)10-7-13-14(8-10)11-5-3-2-4-6-11/h2-9H,12H2,1H3
• InChIKey: IOAUCNVBBMEIQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-phenyl-1H-pyrazol-4-yl)ethan-1-amine
• IUPAC Traditional name: 1-(1-phenylpyrazol-4-yl)ethanamine
• Synonyms: 1-(1-phenyl-1H-pyrazol-4-yl)ethanamine; 1-(1-phenyl-1H-pyrazol-4-yl)ethan-1-amine

Database IDs

• CAS Number: 936940-64-6
• MDL Number: MFCD05864489
• PubChem SID: 180667237
• PubChem CID: 43140097

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3602718
• LogD (pH = 7.4): -0.2550142
• Log P: 1.6014078
• Molar Refractivity: 57.3119 cm^3
• Polarizability: 22.653204 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.457

Product Information

• Purity: 95%