trimethylthieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase ID: 253638
• Molecular Formular: C10H10N2O2S
• Molecular Mass: 222.2636
• Monoisotopic Mass: 222.04629857
• SMILES: c12c(c(c(s1)C(=O)O)C)c(nc(n2)C)C
• Canonical SMILES: Cc1nc(C)c2c(n1)sc(c2C)C(=O)O
• InChI: InChI=1S/C10H10N2O2S/c1-4-7-5(2)11-6(3)12-9(7)15-8(4)10(13)14/h1-3H3,(H,13,14)
• InChIKey: AIJMJWLEFKZSRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethylthieno[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: trimethylthieno[2,3-d]pyrimidine-6-carboxylic acid
• Synonyms: 2,4,5-trimethylthieno[2,3-d]pyrimidine-6-carboxylic acid

Database IDs

• MDL Number: MFCD09376391
• PubChem SID: 164309548
• PubChem CID: 16227942

CALCULATED PROPERTIES

• Acid pKa: 3.1861057
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.11302712
• LogD (pH = 7.4): -1.2906022
• Log P: 1.9344959
• Molar Refractivity: 57.3124 cm^3
• Polarizability: 21.74041 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 347 - 349°C
• Hydrophobicity(logP): 2.167

Product Information

• Purity: 95%