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

• ChemBase ID: 799892
• Molecular Formular: C5H6ClN3O3
• Molecular Mass: 191.57244
• Monoisotopic Mass: 191.00976875
• SMILES: C(C(=O)O)(c1n(ncc1Cl)O)N
• Canonical SMILES: OC(=O)C(c1c(Cl)cnn1O)N
• InChI: InChI=1S/C5H6ClN3O3/c6-2-1-8-9(12)4(2)3(7)5(10)11/h1,3,12H,7H2,(H,10,11)
• InChIKey: ALAIWCRFCPSHKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1040284-01-2

CALCULATED PROPERTIES

• Acid pKa: 0.7761805
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.3235838
• LogD (pH = 7.4): -3.7021482
• Log P: -3.3164997
• Molar Refractivity: 50.8149 cm^3
• Polarizability: 15.658108 Å^3
• Polar Surface Area: 101.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%