5-(aminomethyl)-2,3-dihydro-1λ6-benzothiophene-1,1-dione hydrochloride

• ChemBase ID: 237518
• Molecular Formular: C9H12ClNO2S
• Molecular Mass: 233.71508
• Monoisotopic Mass: 233.02772731
• SMILES: S1(=O)(=O)c2c(cc(cc2)CN)CC1.Cl
• Canonical SMILES: NCc1ccc2c(c1)CCS2(=O)=O.Cl
• InChI: InChI=1S/C9H11NO2S.ClH/c10-6-7-1-2-9-8(5-7)3-4-13(9,11)12;/h1-2,5H,3-4,6,10H2;1H
• InChIKey: IIVRFKLIIDOYBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(aminomethyl)-2,3-dihydro-1λ^6-benzothiophene-1,1-dione hydrochloride
• IUPAC Traditional name: 5-(aminomethyl)-2,3-dihydro-1λ^6-benzothiophene-1,1-dione hydrochloride
• Synonyms: 5-(aminomethyl)-2,3-dihydro-1$l^{6}-benzothiophene-1,1-dione hydrochloride

Database IDs

• MDL Number: MFCD22369970
• PubChem SID: 164293428
• PubChem CID: 71755949

CALCULATED PROPERTIES

• Acid pKa: 19.339771
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7340634
• LogD (pH = 7.4): -1.3313642
• Log P: 0.13140053
• Molar Refractivity: 51.7616 cm^3
• Polarizability: 20.781847 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 268 - 270°C
• Hydrophobicity(logP): -0.412

Product Information

• Purity: 95%