2-amino-3-(1-methyl-1H-pyrazol-4-yl)propanoic acid dihydrochloride

• ChemBase ID: 273952
• Molecular Formular: C7H13Cl2N3O2
• Molecular Mass: 242.10302
• Monoisotopic Mass: 241.03848203
• SMILES: n1n(cc(c1)CC(C(=O)O)N)C.Cl.Cl
• Canonical SMILES: OC(=O)C(Cc1cnn(c1)C)N.Cl.Cl
• InChI: InChI=1S/C7H11N3O2.2ClH/c1-10-4-5(3-9-10)2-6(8)7(11)12;;/h3-4,6H,2,8H2,1H3,(H,11,12);2*1H
• InChIKey: ZJWIWJBMBHSRTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(1-methyl-1H-pyrazol-4-yl)propanoic acid dihydrochloride
• IUPAC Traditional name: 2-amino-3-(1-methylpyrazol-4-yl)propanoic acid dihydrochloride
• Synonyms: 2-amino-3-(1-methyl-1H-pyrazol-4-yl)propanoic acid dihydrochloride

Database IDs

• MDL Number: MFCD18785585
• PubChem SID: 164329862
• PubChem CID: 54592985

CALCULATED PROPERTIES

• Acid pKa: 1.2567607
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7572043
• LogD (pH = 7.4): -2.761683
• Log P: -2.757139
• Molar Refractivity: 54.0197 cm^3
• Polarizability: 16.515968 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221 - 223°C
• Hydrophobicity(logP): -3.441

Product Information

• Purity: 95%