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

• ChemBase ID: 278302
• Molecular Formular: C7H13Cl2N3O2
• Molecular Mass: 242.10302
• Monoisotopic Mass: 241.03848203
• SMILES: n1(nc(c(c1C)N)C)CC(=O)O.Cl.Cl
• Canonical SMILES: OC(=O)Cn1nc(c(c1C)N)C.Cl.Cl
• InChI: InChI=1S/C7H11N3O2.2ClH/c1-4-7(8)5(2)10(9-4)3-6(11)12;;/h3,8H2,1-2H3,(H,11,12);2*1H
• InChIKey: WVBGRPWYFZEBGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19982528
• PubChem SID: 164334212
• PubChem CID: 54594849

CALCULATED PROPERTIES

• Acid pKa: 3.9562848
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2646368
• LogD (pH = 7.4): -3.8522503
• Log P: -0.9156662
• Molar Refractivity: 55.4876 cm^3
• Polarizability: 16.078451 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.486

Product Information

• Purity: 95%