2-amino-1-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}ethan-1-one hydrochloride

• ChemBase ID: 268325
• Molecular Formular: C9H13ClN2OS
• Molecular Mass: 232.73032
• Monoisotopic Mass: 232.04371173
• SMILES: N1(Cc2c(scc2)CC1)C(=O)CN.Cl
• Canonical SMILES: NCC(=O)N1CCc2c(C1)ccs2.Cl
• InChI: InChI=1S/C9H12N2OS.ClH/c10-5-9(12)11-3-1-8-7(6-11)2-4-13-8;/h2,4H,1,3,5-6,10H2;1H
• InChIKey: BQTSHJBUKAYQJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}ethan-1-one hydrochloride
• IUPAC Traditional name: 2-amino-1-{4H,6H,7H-thieno[3,2-c]pyridin-5-yl}ethanone hydrochloride
• Synonyms: 2-amino-1-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}ethan-1-one hydrochloride

Database IDs

• MDL Number: MFCD16622083
• PubChem SID: 164324235
• PubChem CID: 47003277

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.3174899
• LogD (pH = 7.4): -0.6333608
• Log P: 0.17017695
• Molar Refractivity: 52.5415 cm^3
• Polarizability: 20.20488 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 - 229°C
• Hydrophobicity(logP): 0.045

Product Information

• Purity: 95%