2-(2-amino-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetic acid

• ChemBase ID: 15155
• Molecular Formular: C7H9N3O3
• Molecular Mass: 183.16466
• Monoisotopic Mass: 183.06439116
• SMILES: c1(c(nc([nH]c1=O)N)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(C)nc([nH]c1=O)N
• InChI: InChI=1S/C7H9N3O3/c1-3-4(2-5(11)12)6(13)10-7(8)9-3/h2H2,1H3,(H,11,12)(H3,8,9,10,13)
• InChIKey: RJXQOURJIQZYIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetic acid
• IUPAC Traditional name: (2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetic acid
• Synonyms: (2-Amino-4-methyl-6-oxo-1,6-dihydro-pyrimidin-5-yl)-acetic acid; 2-(2-amino-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetic acid; (2-amino-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetic acid

Database IDs

• CAS Number: 166267-96-5
• MDL Number: MFCD03267647
• PubChem SID: 160978462
• PubChem CID: 906214

CALCULATED PROPERTIES

• Acid pKa: 3.584517
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.7807853
• LogD (pH = 7.4): -4.309705
• Log P: -2.0877924
• Molar Refractivity: 44.5911 cm^3
• Polarizability: 16.39776 Å^3
• Polar Surface Area: 104.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 313 - 315°C
• Partition Coefficient: -1.024
• Hydrophobicity(logP): -1.72

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Classification: Derivatives & analogs of Natural Compounds