4-(chloromethyl)-3-methyl-6-oxo-6H,7H-thieno[2,3-b]pyridine-2-carboxylic acid

• ChemBase ID: 252692
• Molecular Formular: C10H8ClNO3S
• Molecular Mass: 257.69342
• Monoisotopic Mass: 256.9913418
• SMILES: c12c(c(c(s1)C(=O)O)C)c(cc(=O)[nH]2)CCl
• Canonical SMILES: ClCc1cc(=O)[nH]c2c1c(C)c(s2)C(=O)O
• InChI: InChI=1S/C10H8ClNO3S/c1-4-7-5(3-11)2-6(13)12-9(7)16-8(4)10(14)15/h2H,3H2,1H3,(H,12,13)(H,14,15)
• InChIKey: ULRPVXFIHRZAEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-3-methyl-6-oxo-6H,7H-thieno[2,3-b]pyridine-2-carboxylic acid
• IUPAC Traditional name: 4-(chloromethyl)-3-methyl-6-oxo-7H-thieno[2,3-b]pyridine-2-carboxylic acid
• Synonyms: 4-(chloromethyl)-3-methyl-6-oxo-6,7-dihydrothieno[2,3-b]pyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD08691118
• PubChem SID: 164308602
• PubChem CID: 16227385

CALCULATED PROPERTIES

• Acid pKa: 3.1659458
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.08897863
• LogD (pH = 7.4): -1.2310708
• Log P: 2.2202394
• Molar Refractivity: 62.7341 cm^3
• Polarizability: 22.771437 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.384

Product Information

• Purity: 95%