2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid dihydrochloride

• ChemBase ID: 24006
• Molecular Formular: C7H13Cl2N3O2
• Molecular Mass: 242.10302
• Monoisotopic Mass: 241.03848203
• SMILES: c1(c([nH]nc1C)C)C(C(=O)O)N.Cl.Cl
• Canonical SMILES: OC(=O)C(c1c(C)n[nH]c1C)N.Cl.Cl
• InChI: InChI=1S/C7H11N3O2.2ClH/c1-3-5(4(2)10-9-3)6(8)7(11)12;;/h6H,8H2,1-2H3,(H,9,10)(H,11,12);2*1H
• InChIKey: SMEDBFBPCGVWIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid dihydrochloride
• IUPAC Traditional name: amino(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid dihydrochloride
• Synonyms: Amino-(3,5-dimethyl-1H-pyrazol-4-yl)-acetic acid dihydrochloride

Database IDs

• MDL Number: MFCD09997591
• PubChem SID: 160987313
• PubChem CID: 46735926

CALCULATED PROPERTIES

• Acid pKa: 1.6712917
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.838179
• LogD (pH = 7.4): -2.8691943
• Log P: -2.8386333
• Molar Refractivity: 43.7899 cm^3
• Polarizability: 16.439173 Å^3
• Polar Surface Area: 92.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false