ethyl 2-amino-6-(propan-2-yl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase ID: 16120
• Molecular Formular: C13H20N2O2S
• Molecular Mass: 268.3751
• Monoisotopic Mass: 268.12454889
• SMILES: c1(c(sc2c1CCN(C2)C(C)C)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)sc2c1CCN(C2)C(C)C
• InChI: InChI=1S/C13H20N2O2S/c1-4-17-13(16)11-9-5-6-15(8(2)3)7-10(9)18-12(11)14/h8H,4-7,14H2,1-3H3
• InChIKey: WUZZPOSWQLVCIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-6-(propan-2-yl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-6-isopropyl-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: 2-Amino-6-isopropyl-4,5,6,7-tetrahydro-thieno-[2,3-c]pyridine-3-carboxylic acid ethyl ester; ethyl 2-amino-6-isopropyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

Database IDs

• CAS Number: 74022-33-6
• MDL Number: MFCD01558304
• PubChem SID: 160979427
• PubChem CID: 930875

CALCULATED PROPERTIES

• Acid pKa: 17.64625
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3249823
• LogD (pH = 7.4): 2.098883
• Log P: 2.9881504
• Molar Refractivity: 74.6018 cm^3
• Polarizability: 28.173431 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C
• Hydrophobicity(logP): 3.349

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%