3-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine hydrochloride

• ChemBase ID: 242968
• Molecular Formular: C10H14ClNS
• Molecular Mass: 215.74286
• Monoisotopic Mass: 215.05354813
• SMILES: N1c2c(SCC(C1)C)cccc2.Cl
• Canonical SMILES: CC1CSc2c(NC1)cccc2.Cl
• InChI: InChI=1S/C10H13NS.ClH/c1-8-6-11-9-4-2-3-5-10(9)12-7-8;/h2-5,8,11H,6-7H2,1H3;1H
• InChIKey: AWKRWJGDWHEIFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine hydrochloride
• IUPAC Traditional name: 3-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine hydrochloride
• Synonyms: 3-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine hydrochloride

Database IDs

• MDL Number: MFCD22578560
• PubChem SID: 164298878
• PubChem CID: 71757131

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3080244
• LogD (pH = 7.4): 2.337828
• Log P: 2.3382215
• Molar Refractivity: 56.3727 cm^3
• Polarizability: 21.169186 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.794

Product Information

• Purity: 95%