thieno[3,2-d]pyrimidine-4-carboxylic acid

• ChemBase ID: 63237
• Molecular Formular: C7H4N2O2S
• Molecular Mass: 180.18386
• Monoisotopic Mass: 179.99934838
• SMILES: s1ccc2ncnc(c12)C(=O)O
• Canonical SMILES: OC(=O)c1ncnc2c1scc2
• InChI: InChI=1S/C7H4N2O2S/c10-7(11)5-6-4(1-2-12-6)8-3-9-5/h1-3H,(H,10,11)
• InChIKey: BJQGKUGRDUXGKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thieno[3,2-d]pyrimidine-4-carboxylic acid
• IUPAC Traditional name: thieno[3,2-d]pyrimidine-4-carboxylic acid
• Synonyms: Thieno[3,2-d]pyrimidine-4-carboxylic acid

Database IDs

• CAS Number: 1029144-49-7
• MDL Number: MFCD17015875
• PubChem SID: 162028976
• PubChem CID: 57415848

CALCULATED PROPERTIES

• Acid pKa: 3.1427257
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0033323
• LogD (pH = 7.4): -2.104444
• Log P: 1.3550438
• Molar Refractivity: 42.5746 cm^3
• Polarizability: 17.112295 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%