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

• ChemBase ID: 118109
• Molecular Formular: C5H8ClN3
• Molecular Mass: 145.59012
• Monoisotopic Mass: 145.04067495
• SMILES: n1n(cc(c1)Cl)CCN
• Canonical SMILES: NCCn1cc(cn1)Cl
• InChI: InChI=1S/C5H8ClN3/c6-5-3-8-9(4-5)2-1-7/h3-4H,1-2,7H2
• InChIKey: HYMUJSKLHIXUOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-1H-pyrazol-1-yl)ethan-1-amine
• IUPAC Traditional name: 2-(4-chloropyrazol-1-yl)ethanamine
• Synonyms: 2-(4-Chloro-1H-pyrazol-1-yl)ethanamine; 2-(4-chloro-1H-pyrazol-1-yl)ethanamine; 2-(4-Chloro-pyrazol-1-yl)-ethylamine

Database IDs

• CAS Number: 777056-71-0
• MDL Number: MFCD03422566
• PubChem SID: 162089677
• PubChem CID: 7019315

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.7919805
• LogD (pH = 7.4): -1.9657192
• Log P: 0.20816675
• Molar Refractivity: 47.716 cm^3
• Polarizability: 14.195258 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.443

Product Information

• Purity: 95+%
• Empirical Formula (Hill Notation): C5H8ClN3

DETAILS

Sigma Aldrich - CBR00104

Other Notes
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Legal Information
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