2-(6-hydroxypyrimidin-4-yl)acetic acid

• ChemBase ID: 34481
• Molecular Formular: C6H6N2O3
• Molecular Mass: 154.12344
• Monoisotopic Mass: 154.03784206
• SMILES: n1cnc(cc1CC(=O)O)O
• Canonical SMILES: OC(=O)Cc1ncnc(c1)O
• InChI: InChI=1S/C6H6N2O3/c9-5-1-4(2-6(10)11)7-3-8-5/h1,3H,2H2,(H,10,11)(H,7,8,9)
• InChIKey: UGBYCXPPXHBCTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-hydroxypyrimidin-4-yl)acetic acid
• IUPAC Traditional name: (6-hydroxypyrimidin-4-yl)acetic acid
• Synonyms: (6-Hydroxypyrimidin-4-yl)acetic acid

Database IDs

• MDL Number: MFCD12027085
• PubChem SID: 160997788
• PubChem CID: 25219489

CALCULATED PROPERTIES

• Acid pKa: 2.839628
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2453604
• LogD (pH = 7.4): -3.1269057
• Log P: 0.36422628
• Molar Refractivity: 35.9523 cm^3
• Polarizability: 13.487707 Å^3
• Polar Surface Area: 83.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false