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

• ChemBase ID: 64597
• Molecular Formular: C9H8N2O2S
• Molecular Mass: 208.23702
• Monoisotopic Mass: 208.03064851
• SMILES: c1(c(c2c(s1)cccn2)N)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1N)nccc2
• InChI: InChI=1S/C9H8N2O2S/c1-13-9(12)8-6(10)7-5(14-8)3-2-4-11-7/h2-4H,10H2,1H3
• InChIKey: FFHLOZJKPAWEAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 111042-90-1
• MDL Number: MFCD08448152
• PubChem SID: 162030336
• PubChem CID: 13793447

CALCULATED PROPERTIES

• Acid pKa: 18.570765
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9743472
• LogD (pH = 7.4): 1.9744378
• Log P: 1.9744389
• Molar Refractivity: 53.379 cm^3
• Polarizability: 21.178255 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%