methyl 2-amino-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate hydrochloride

• ChemBase ID: 251984
• Molecular Formular: C9H13ClN2O2S
• Molecular Mass: 248.72972
• Monoisotopic Mass: 248.03862635
• SMILES: c1(c(sc2c1CCNC2)N)C(=O)OC.Cl
• Canonical SMILES: COC(=O)c1c(N)sc2c1CCNC2.Cl
• InChI: InChI=1S/C9H12N2O2S.ClH/c1-13-9(12)7-5-2-3-11-4-6(5)14-8(7)10;/h11H,2-4,10H2,1H3;1H
• InChIKey: WXYWKYRPBIYBDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate hydrochloride
• IUPAC Traditional name: methyl 2-amino-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate hydrochloride
• Synonyms: methyl 2-amino-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD07843132
• PubChem SID: 164307894
• PubChem CID: 16280749

CALCULATED PROPERTIES

• Acid pKa: 17.654745
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4187388
• LogD (pH = 7.4): 0.20420256
• Log P: 1.4749115
• Molar Refractivity: 55.3911 cm^3
• Polarizability: 20.84522 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): 1.316

Product Information

• Purity: 95%
• Salt Data: HCl