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

• ChemBase ID: 144379
• Molecular Formular: C11H14ClN3
• Molecular Mass: 223.70196
• Monoisotopic Mass: 223.08762514
• SMILES: c1ccc(cc1)C(Cn1cccn1)N.Cl
• Canonical SMILES: NC(c1ccccc1)Cn1cccn1.Cl
• InChI: InChI=1S/C11H13N3.ClH/c12-11(9-14-8-4-7-13-14)10-5-2-1-3-6-10;/h1-8,11H,9,12H2;1H
• InChIKey: RKHIAIGOXAPABS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18428098
• PubChem SID: 162238594
• PubChem CID: 17922542

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5335176
• LogD (pH = 7.4): -0.26946345
• Log P: 1.3883623
• Molar Refractivity: 67.194 cm^3
• Polarizability: 21.871258 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C11H14ClN3

DETAILS

Sigma Aldrich - CBR01021

Analysis Note
may contain up to 2 eq HCl
Other Notes
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Legal Information
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