2-(3-amino-2-hydroxypyridin-4-yl)acetic acid

• ChemBase ID: 815565
• Molecular Formular: C7H8N2O3
• Molecular Mass: 168.15002
• Monoisotopic Mass: 168.05349213
• SMILES: C(C(=O)O)c1c(c(ncc1)O)N
• Canonical SMILES: OC(=O)Cc1ccnc(c1N)O
• InChI: InChI=1S/C7H8N2O3/c8-6-4(3-5(10)11)1-2-9-7(6)12/h1-2H,3,8H2,(H,9,12)(H,10,11)
• InChIKey: OREKGMUJWKCMDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-amino-2-hydroxypyridin-4-yl)acetic acid
• IUPAC Traditional name: (3-amino-2-hydroxypyridin-4-yl)acetic acid
• Synonyms: 2-(3-amino-2-hydroxypyridin-4-yl)acetic acid

Database IDs

• CAS Number: 34040-88-5

CALCULATED PROPERTIES

• Acid pKa: 3.788766
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.0676036
• LogD (pH = 7.4): -3.4964333
• Log P: -0.52050596
• Molar Refractivity: 42.2035 cm^3
• Polarizability: 15.476069 Å^3
• Polar Surface Area: 96.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%