2-(4-amino-5-methyl-1H-pyrazol-1-yl)ethan-1-ol dihydrochloride

• ChemBase ID: 243959
• Molecular Formular: C6H13Cl2N3O
• Molecular Mass: 214.09292
• Monoisotopic Mass: 213.04356741
• SMILES: n1n(c(c(c1)N)C)CCO.Cl.Cl
• Canonical SMILES: OCCn1ncc(c1C)N.Cl.Cl
• InChI: InChI=1S/C6H11N3O.2ClH/c1-5-6(7)4-8-9(5)2-3-10;;/h4,10H,2-3,7H2,1H3;2*1H
• InChIKey: INJMBVMBIIMAGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-amino-5-methyl-1H-pyrazol-1-yl)ethan-1-ol dihydrochloride
• IUPAC Traditional name: 2-(4-amino-5-methylpyrazol-1-yl)ethanol dihydrochloride
• Synonyms: 2-(4-amino-5-methyl-1H-pyrazol-1-yl)ethan-1-ol dihydrochloride

Database IDs

• MDL Number: MFCD22628413
• PubChem SID: 164299869
• PubChem CID: 71757383

CALCULATED PROPERTIES

• Acid pKa: 15.403823
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9184499
• LogD (pH = 7.4): -0.9183619
• Log P: -0.91836077
• Molar Refractivity: 51.1038 cm^3
• Polarizability: 14.288005 Å^3
• Polar Surface Area: 64.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): -1.001

Product Information

• Purity: 95%