methyl 3-(aminomethyl)-1-benzothiophene-2-carboxylate hydrochloride

• ChemBase ID: 269833
• Molecular Formular: C11H12ClNO2S
• Molecular Mass: 257.73648
• Monoisotopic Mass: 257.02772731
• SMILES: c1(c(c2c(s1)cccc2)CN)C(=O)OC.Cl
• Canonical SMILES: COC(=O)c1sc2c(c1CN)cccc2.Cl
• InChI: InChI=1S/C11H11NO2S.ClH/c1-14-11(13)10-8(6-12)7-4-2-3-5-9(7)15-10;/h2-5H,6,12H2,1H3;1H
• InChIKey: ROPZWCSLRQJSTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(aminomethyl)-1-benzothiophene-2-carboxylate hydrochloride
• IUPAC Traditional name: methyl 3-(aminomethyl)-1-benzothiophene-2-carboxylate hydrochloride
• Synonyms: methyl 3-(aminomethyl)-1-benzothiophene-2-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD17167156
• PubChem SID: 164325743
• PubChem CID: 50988558

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.80569834
• LogD (pH = 7.4): 0.47397053
• Log P: 2.1109555
• Molar Refractivity: 59.6809 cm^3
• Polarizability: 24.302448 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 261 - 263°C
• Hydrophobicity(logP): 2.169

Product Information

• Purity: 95%