3-{5,6-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}propanoic acid

• ChemBase ID: 30324
• Molecular Formular: C11H12N2O3S
• Molecular Mass: 252.28958
• Monoisotopic Mass: 252.05686325
• SMILES: c12c(ncn(c1=O)CCC(=O)O)sc(c2C)C
• Canonical SMILES: Cc1c(C)sc2c1c(=O)n(CCC(=O)O)cn2
• InChI: InChI=1S/C11H12N2O3S/c1-6-7(2)17-10-9(6)11(16)13(5-12-10)4-3-8(14)15/h5H,3-4H2,1-2H3,(H,14,15)
• InChIKey: KQLWZQHFEVJYSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5,6-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}propanoic acid
• IUPAC Traditional name: 3-{5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl}propanoic acid
• Synonyms: 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl)propanoic acid; 3-(5,6-Dimethyl-4-oxo-4H-thieno[2,3-d]pyrimidin-3-yl)-propionic acid

Database IDs

• MDL Number: MFCD02960613
• PubChem SID: 160993631
• PubChem CID: 646263

CALCULATED PROPERTIES

• Acid pKa: 4.2298207
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.46556094
• LogD (pH = 7.4): -1.2529036
• Log P: 1.6076013
• Molar Refractivity: 64.9433 cm^3
• Polarizability: 23.360743 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 1.167

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%