3-(pyridin-3-yl)-1H-pyrazol-5-amine dihydrochloride

• ChemBase ID: 144326
• Molecular Formular: C8H10Cl2N4
• Molecular Mass: 233.0978
• Monoisotopic Mass: 232.0282517
• SMILES: c1cc(cnc1)c1cc([nH]n1)N.Cl.Cl
• Canonical SMILES: Nc1[nH]nc(c1)c1cccnc1.Cl.Cl
• InChI: InChI=1S/C8H8N4.2ClH/c9-8-4-7(11-12-8)6-2-1-3-10-5-6;;/h1-5H,(H3,9,11,12);2*1H
• InChIKey: JSDFQCJHQPWKLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-3-yl)-1H-pyrazol-5-amine dihydrochloride
• IUPAC Traditional name: 5-(pyridin-3-yl)-2H-pyrazol-3-amine dihydrochloride
• Synonyms: 3-Pyridin-3-yl-1H-pyrazol-5-amine dihydrochloride

Database IDs

• MDL Number: MFCD09870073
• PubChem SID: 162238541
• PubChem CID: 44827671

CALCULATED PROPERTIES

• Acid pKa: 14.104448
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.33207455
• LogD (pH = 7.4): 0.35292488
• Log P: 0.3531981
• Molar Refractivity: 46.3064 cm^3
• Polarizability: 18.333256 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C8H10Cl2N4

DETAILS

Sigma Aldrich - CBR00964

Analysis Note
may contain up to 0.5 eq water
Other Notes
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Legal Information
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