methyl 3-(aminomethyl)-4-fluoro-1-benzothiophene-2-carboxylate hydrochloride

• ChemBase ID: 271776
• Molecular Formular: C11H11ClFNO2S
• Molecular Mass: 275.7269432
• Monoisotopic Mass: 275.0183055
• SMILES: c1(c(sc2c1c(F)ccc2)C(=O)OC)CN.Cl
• Canonical SMILES: COC(=O)c1sc2c(c1CN)c(F)ccc2.Cl
• InChI: InChI=1S/C11H10FNO2S.ClH/c1-15-11(14)10-6(5-13)9-7(12)3-2-4-8(9)16-10;/h2-4H,5,13H2,1H3;1H
• InChIKey: XLHWBYUQJRCBTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(aminomethyl)-4-fluoro-1-benzothiophene-2-carboxylate hydrochloride
• IUPAC Traditional name: methyl 3-(aminomethyl)-4-fluoro-1-benzothiophene-2-carboxylate hydrochloride
• Synonyms: methyl 3-(aminomethyl)-4-fluoro-1-benzothiophene-2-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD18089426
• PubChem SID: 164327686
• PubChem CID: 50988560

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6530242
• LogD (pH = 7.4): 0.65509695
• Log P: 2.2536573
• Molar Refractivity: 59.8973 cm^3
• Polarizability: 23.981888 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 242 - 244°C
• Hydrophobicity(logP): 2.324

Product Information

• Purity: 95%