methyl thieno[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 43320
• Molecular Formular: C9H7NO2S
• Molecular Mass: 193.22238
• Monoisotopic Mass: 193.01974947
• SMILES: c1(sc2c(c1)cccn2)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2c(s1)nccc2
• InChI: InChI=1S/C9H7NO2S/c1-12-9(11)7-5-6-3-2-4-10-8(6)13-7/h2-5H,1H3
• InChIKey: SUHXBEISAFXKIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl thieno[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl thieno[2,3-b]pyridine-2-carboxylate
• Synonyms: Methyl thieno[2,3-b]pyridine-2-carboxylate

Database IDs

• MDL Number: MFCD12025885
• PubChem SID: 162048083
• PubChem CID: 19007380

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.13459
• LogD (pH = 7.4): 2.1349719
• Log P: 2.1349766
• Molar Refractivity: 49.0032 cm^3
• Polarizability: 19.397554 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 107 °C; 106-107°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%