2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetic acid

• ChemBase ID: 34367
• Molecular Formular: C6H6N2O3
• Molecular Mass: 154.12344
• Monoisotopic Mass: 154.03784206
• SMILES: c1cn(c(=O)nc1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1cccnc1=O
• InChI: InChI=1S/C6H6N2O3/c9-5(10)4-8-3-1-2-7-6(8)11/h1-3H,4H2,(H,9,10)
• InChIKey: KBXHYBZGGLURJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetic acid
• IUPAC Traditional name: (2-oxopyrimidin-1-yl)acetic acid
• Synonyms: (2-Oxopyrimidin-1(2H)-yl)acetic acid; (2-oxo-1(2H)-pyrimidinyl)acetic acid; (2-Oxo-1(2H)-pyrimidinyl)acetic acid

Database IDs

• CAS Number: 95209-83-9
• MDL Number: MFCD06011114
• PubChem SID: 160997674
• PubChem CID: 1096409

CALCULATED PROPERTIES

• Acid pKa: 3.5295181
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9080284
• LogD (pH = 7.4): -4.311106
• Log P: -0.9447471
• Molar Refractivity: 36.0601 cm^3
• Polarizability: 13.418496 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): -1.04

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C6H6N2O3

DETAILS

Sigma Aldrich - CBR00231

Other Notes
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Legal Information
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