tert-butyl 2-amino-3-cyano-4H,5H,6H,7H-thieno[2,3-c]pyridine-6-carboxylate

• ChemBase ID: 41233
• Molecular Formular: C13H17N3O2S
• Molecular Mass: 279.35798
• Monoisotopic Mass: 279.1041478
• SMILES: C1N(Cc2c(C1)c(c(s2)N)C#N)C(=O)OC(C)(C)C
• Canonical SMILES: N#Cc1c(N)sc2c1CCN(C2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H17N3O2S/c1-13(2,3)18-12(17)16-5-4-8-9(6-14)11(15)19-10(8)7-16/h4-5,7,15H2,1-3H3
• InChIKey: HFWVFBQVIXKINU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-amino-3-cyano-4H,5H,6H,7H-thieno[2,3-c]pyridine-6-carboxylate
• IUPAC Traditional name: tert-butyl 2-amino-3-cyano-4H,5H,7H-thieno[2,3-c]pyridine-6-carboxylate
• Synonyms: tert-butyl 2-amino-3-cyano-4,7-dihydrothieno[2,3-c]pyridine-6(5H)-carboxylate; tert-Butyl 2-amino-3-cyano-4,7-dihydrothieno[2,3-c]pyridine-6(5H)-carboxylate; 2-Amino-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carbonitrile, N6-BOC protected; tert-Butyl 2-amino-3-cyano-4,7-dihydrothieno-[2,3-c]pyridine-6(5H)-carboxylate

Database IDs

• CAS Number: 150986-83-7
• MDL Number: MFCD05664037
• PubChem SID: 162045996
• PubChem CID: 2763861

CALCULATED PROPERTIES

• Acid pKa: 19.095514
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9607238
• LogD (pH = 7.4): 1.9607238
• Log P: 1.9607238
• Molar Refractivity: 74.0825 cm^3
• Polarizability: 27.912237 Å^3
• Polar Surface Area: 79.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195 °C; 193-195°C; 202 - 204°C
• Partition Coefficient: 1.42
• Hydrophobicity(logP): 2.329

Safety Information

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

Product Information

• Purity: >95%; 95%