4-amino-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase ID: 252888
• Molecular Formular: C9H9N3O2S
• Molecular Mass: 223.25166
• Monoisotopic Mass: 223.04154754
• SMILES: c12c(sc(c1C)C(=O)O)nc(nc2N)C
• Canonical SMILES: Cc1nc(N)c2c(n1)sc(c2C)C(=O)O
• InChI: InChI=1S/C9H9N3O2S/c1-3-5-7(10)11-4(2)12-8(5)15-6(3)9(13)14/h1-2H3,(H,13,14)(H2,10,11,12)
• InChIKey: NUNLMHVODYNYSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08691211
• PubChem SID: 164308798
• PubChem CID: 16227488

CALCULATED PROPERTIES

• Acid pKa: 2.9461892
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.46104127
• LogD (pH = 7.4): -1.6401501
• Log P: 0.5661372
• Molar Refractivity: 57.7348 cm^3
• Polarizability: 21.149017 Å^3
• Polar Surface Area: 89.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.1

Product Information

• Purity: 95%