2-(3-phenyl-1H-pyrazol-1-yl)ethan-1-amine

• ChemBase ID: 51132
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: n1c(ccn1CCN)c1ccccc1
• Canonical SMILES: NCCn1ccc(n1)c1ccccc1
• InChI: InChI=1S/C11H13N3/c12-7-9-14-8-6-11(13-14)10-4-2-1-3-5-10/h1-6,8H,7,9,12H2
• InChIKey: XGJZYXZSZKPQKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-phenyl-1H-pyrazol-1-yl)ethan-1-amine
• IUPAC Traditional name: 2-(3-phenylpyrazol-1-yl)ethanamine
• Synonyms: 1-aminoethyl-4-phenyl-pyrazole; 1-(2-Aminoethyl)-4-phenyl-pyrazole

Database IDs

• CAS Number: 7728-75-8
• MDL Number: MFCD16872049; MFCD06804814
• PubChem SID: 162055895
• PubChem CID: 19621820

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3630309
• LogD (pH = 7.4): -0.5367054
• Log P: 1.6371977
• Molar Refractivity: 67.6754 cm^3
• Polarizability: 23.286348 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%