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

• ChemBase ID: 28471
• Molecular Formular: C9H8N2O2S
• Molecular Mass: 208.23702
• Monoisotopic Mass: 208.03064851
• SMILES: c1(sc2c(c1N)cccn2)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1N)cccn2
• InChI: InChI=1S/C9H8N2O2S/c1-13-9(12)7-6(10)5-3-2-4-11-8(5)14-7/h2-4H,10H2,1H3
• InChIKey: STCNNBXPNILVDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-aminothieno[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-aminothieno[2,3-b]pyridine-2-carboxylate
• Synonyms: Methyl 3-aminothieno[2,3-b]pyridine-2-carboxylate; 2-(Methoxycarbonyl)thieno[2,3-b]pyridin-3-amine; 3-Amino-2-(methoxycarbonyl)thieno[2,3-b]pyridine

Database IDs

• CAS Number: 111042-89-8
• MDL Number: MFCD00174679
• PubChem SID: 160991778
• PubChem CID: 2820896

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9560406
• LogD (pH = 7.4): 1.9560505
• Log P: 1.9560506
• Molar Refractivity: 53.7036 cm^3
• Polarizability: 20.534634 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193°C; 198 - 200 °C
• Partition Coefficient: 1.207
• Hydrophobicity(logP): 2.179

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%; 95%; 95+%