2-(1-phenyl-1H-pyrazol-4-yl)ethan-1-amine

• ChemBase ID: 17128
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: n1(c2ccccc2)cc(cn1)CCN
• Canonical SMILES: NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C11H13N3/c12-7-6-10-8-13-14(9-10)11-4-2-1-3-5-11/h1-5,8-9H,6-7,12H2
• InChIKey: XCVXHLSNYSXXEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-phenyl-1H-pyrazol-4-yl)ethan-1-amine
• IUPAC Traditional name: 2-(1-phenylpyrazol-4-yl)ethanamine
• Synonyms: 2-(1-Phenyl-1H-pyrazol-4-yl)-ethylamine; 2-(1-phenyl-1H-pyrazol-4-yl)ethanamine

Database IDs

• CAS Number: 369652-04-0
• MDL Number: MFCD07186397
• PubChem SID: 160980435
• PubChem CID: 6484139

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.52724
• LogD (pH = 7.4): -0.7070609
• Log P: 1.4734939
• Molar Refractivity: 57.6481 cm^3
• Polarizability: 22.575584 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.257

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%