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

• ChemBase ID: 24038
• Molecular Formular: C11H14ClN3
• Molecular Mass: 223.70196
• Monoisotopic Mass: 223.08762514
• SMILES: n1(ncc(c1)CCN)c1ccccc1.Cl
• Canonical SMILES: NCCc1cnn(c1)c1ccccc1.Cl
• InChI: InChI=1S/C11H13N3.ClH/c12-7-6-10-8-13-14(9-10)11-4-2-1-3-5-11;/h1-5,8-9H,6-7,12H2;1H
• InChIKey: MZXINSJWQRZLQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09997610
• PubChem SID: 160987345
• PubChem CID: 46735944

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C11H14ClN3

DETAILS

Sigma Aldrich - CBR00775

Other Notes
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Legal Information
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