methyl 4-chloro-2-(chloromethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

• ChemBase ID: 231454
• Molecular Formular: C10H8Cl2N2O2S
• Molecular Mass: 291.15372
• Monoisotopic Mass: 289.96835387
• SMILES: c12c(sc(c1C)C(=O)OC)nc(nc2Cl)CCl
• Canonical SMILES: COC(=O)c1sc2c(c1C)c(Cl)nc(n2)CCl
• InChI: InChI=1S/C10H8Cl2N2O2S/c1-4-6-8(12)13-5(3-11)14-9(6)17-7(4)10(15)16-2/h3H2,1-2H3
• InChIKey: XJPXUXFOCBPDDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-chloro-2-(chloromethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
• IUPAC Traditional name: methyl 4-chloro-2-(chloromethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
• Synonyms: 4-Chloro-2-chloromethyl-5-methyl-thieno[2,3-d]pyrimidine-6-carboxylic acid methyl ester

Database IDs

• MDL Number: MFCD03970796
• PubChem SID: 164287364
• PubChem CID: 2405874

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.931565
• LogD (pH = 7.4): 3.931565
• Log P: 3.931565
• Molar Refractivity: 68.1093 cm^3
• Polarizability: 26.044945 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 2.668

Product Information

• Purity: 95%