4-chlorothieno[3,2-d]pyrimidine-6-carboxylic acid

• ChemBase ID: 64917
• Molecular Formular: C7H3ClN2O2S
• Molecular Mass: 214.62892
• Monoisotopic Mass: 213.96037603
• SMILES: c1nc(c2sc(cc2n1)C(=O)O)Cl
• Canonical SMILES: OC(=O)c1cc2c(s1)c(Cl)ncn2
• InChI: InChI=1S/C7H3ClN2O2S/c8-6-5-3(9-2-10-6)1-4(13-5)7(11)12/h1-2H,(H,11,12)
• InChIKey: APAYWGOJUNTPCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 875515-76-7
• MDL Number: MFCD11846188
• PubChem SID: 162030656
• PubChem CID: 22603621

CALCULATED PROPERTIES

• Acid pKa: 3.277932
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.27796036
• LogD (pH = 7.4): -1.5048354
• Log P: 1.9258548
• Molar Refractivity: 48.5968 cm^3
• Polarizability: 19.145039 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%; 95+%