2-amino-2-(1-hydroxy-4-methyl-1H-pyrazol-5-yl)acetic acid

• ChemBase ID: 799893
• Molecular Formular: C6H9N3O3
• Molecular Mass: 171.15396
• Monoisotopic Mass: 171.06439116
• SMILES: C(C(=O)O)(c1n(ncc1C)O)N
• Canonical SMILES: OC(=O)C(c1c(C)cnn1O)N
• InChI: InChI=1S/C6H9N3O3/c1-3-2-8-9(12)5(3)4(7)6(10)11/h2,4,12H,7H2,1H3,(H,10,11)
• InChIKey: XRDYJERHOMOCBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(1-hydroxy-4-methyl-1H-pyrazol-5-yl)acetic acid
• IUPAC Traditional name: amino(2-hydroxy-4-methylpyrazol-3-yl)acetic acid
• Synonyms: 2-amino-2-(1-hydroxy-4-methyl-1H-pyrazol-5-yl)acetic acid

Database IDs

• CAS Number: 1040283-97-3

CALCULATED PROPERTIES

• Acid pKa: 1.369272
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.4078858
• LogD (pH = 7.4): -3.5956743
• Log P: -3.4057436
• Molar Refractivity: 51.0513 cm^3
• Polarizability: 15.375512 Å^3
• Polar Surface Area: 101.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%