4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase ID: 251951
• Molecular Formular: C11H12N2O4S
• Molecular Mass: 268.28898
• Monoisotopic Mass: 268.05177787
• SMILES: c12c(sc(c1C)C(=O)O)nc(nc2OC)COC
• Canonical SMILES: COCc1nc(OC)c2c(n1)sc(c2C)C(=O)O
• InChI: InChI=1S/C11H12N2O4S/c1-5-7-9(17-3)12-6(4-16-2)13-10(7)18-8(5)11(14)15/h4H2,1-3H3,(H,14,15)
• InChIKey: WEWPTOYLCJSCJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
• Synonyms: 4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

Database IDs

• MDL Number: MFCD07847859
• PubChem SID: 164307861
• PubChem CID: 9106586

CALCULATED PROPERTIES

• Acid pKa: 3.1445196
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.118764795
• LogD (pH = 7.4): -1.2917278
• Log P: 2.2141514
• Molar Refractivity: 65.951 cm^3
• Polarizability: 25.193375 Å^3
• Polar Surface Area: 81.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C
• Hydrophobicity(logP): 1.869

Product Information

• Purity: 95%