1-[2-(1H-pyrazol-1-yl)phenyl]ethan-1-amine

• ChemBase ID: 238218
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: n1(c2c(C(N)C)cccc2)nccc1
• Canonical SMILES: CC(c1ccccc1n1cccn1)N
• InChI: InChI=1S/C11H13N3/c1-9(12)10-5-2-3-6-11(10)14-8-4-7-13-14/h2-9H,12H2,1H3
• InChIKey: ZMQFFVHJPHXLGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1H-pyrazol-1-yl)phenyl]ethan-1-amine
• IUPAC Traditional name: 1-[2-(pyrazol-1-yl)phenyl]ethanamine
• Synonyms: 1-[2-(1H-pyrazol-1-yl)phenyl]ethanamine; 1-[2-(1H-pyrazol-1-yl)phenyl]ethan-1-amine

Database IDs

• CAS Number: 936940-55-5
• MDL Number: MFCD08059949
• PubChem SID: 164294128
• PubChem CID: 43188916

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4118353
• LogD (pH = 7.4): -0.7581086
• Log P: 1.6014078
• Molar Refractivity: 57.3119 cm^3
• Polarizability: 22.65405 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%