5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase ID: 14046
• Molecular Formular: C8H6N2O3S
• Molecular Mass: 210.20984
• Monoisotopic Mass: 210.00991306
• SMILES: c12c(c(sc1nc[nH]c2=O)C(=O)O)C
• Canonical SMILES: OC(=O)c1sc2c(c1C)c(=O)[nH]cn2
• InChI: InChI=1S/C8H6N2O3S/c1-3-4-6(11)9-2-10-7(4)14-5(3)8(12)13/h2H,1H3,(H,12,13)(H,9,10,11)
• InChIKey: CYNGLBSDKJIAOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
• Synonyms: 5-Methyl-4-oxo-3,4-dihydro-thieno[2,3-d]pyrimidine-6-carboxylic acid; 5-Methyl-4-oxo-3,4-dihydro-thieno-[2,3-d]pyrimidine-6-carboxylic acid; 5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylic acid

Database IDs

• CAS Number: 101667-97-4
• MDL Number: MFCD08731713; MFCD00463620
• PubChem SID: 160977353
• PubChem CID: 405802

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 3.1549242
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3520306
• LogD (pH = 7.4): -2.480921
• Log P: 0.8573828
• Molar Refractivity: 51.2466 cm^3
• Polarizability: 17.991692 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 1

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Partition Coefficient: 0.23
• Hydrophobicity(logP): 0.39

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%