ethyl 3-(aminomethyl)thieno[3,2-b]thiophene-2-carboxylate hydrochloride

• ChemBase ID: 271777
• Molecular Formular: C10H12ClNO2S2
• Molecular Mass: 277.79078
• Monoisotopic Mass: 276.99979831
• SMILES: c1(c(sc2c1scc2)C(=O)OCC)CN.Cl
• Canonical SMILES: CCOC(=O)c1sc2c(c1CN)scc2.Cl
• InChI: InChI=1S/C10H11NO2S2.ClH/c1-2-13-10(12)9-6(5-11)8-7(15-9)3-4-14-8;/h3-4H,2,5,11H2,1H3;1H
• InChIKey: RYOMVZKDHFHCFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(aminomethyl)thieno[3,2-b]thiophene-2-carboxylate hydrochloride
• IUPAC Traditional name: ethyl 3-(aminomethyl)thieno[3,2-b]thiophene-2-carboxylate hydrochloride
• Synonyms: ethyl 3-(aminomethyl)thieno[3,2-b]thiophene-2-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD18089427
• PubChem SID: 164327687
• PubChem CID: 50988247

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5362352
• LogD (pH = 7.4): 0.81280035
• Log P: 2.3543115
• Molar Refractivity: 61.3194 cm^3
• Polarizability: 24.827026 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C
• Hydrophobicity(logP): 2.587

Product Information

• Purity: 95%