methyl 3-hydroxy-1-benzothiophene-2-carboxylate

• ChemBase ID: 78907
• Molecular Formular: C10H8O3S
• Molecular Mass: 208.23372
• Monoisotopic Mass: 208.01941512
• SMILES: s1c(c(c2c1cccc2)O)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1O)cccc2
• InChI: InChI=1S/C10H8O3S/c1-13-10(12)9-8(11)6-4-2-3-5-7(6)14-9/h2-5,11H,1H3
• InChIKey: KNSQDHMBDAMMNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-hydroxy-1-benzothiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-hydroxy-1-benzothiophene-2-carboxylate
• Synonyms: Methyl 3-hydroxybenzo[b]thiophene-2-carboxylate

Database IDs

• CAS Number: 13134-76-4
• MDL Number: MFCD00067732
• PubChem SID: 162043670
• PubChem CID: 83165

CALCULATED PROPERTIES

• Acid pKa: 8.141884
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.330674
• LogD (pH = 7.4): 3.2626119
• Log P: 3.3316216
• Molar Refractivity: 53.1884 cm^3
• Polarizability: 21.544983 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%