7-chloro-2-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase ID: 258295
• Molecular Formular: C10H12ClNS
• Molecular Mass: 213.72698
• Monoisotopic Mass: 213.03789807
• SMILES: S1c2c(NCCC1C)cc(cc2)Cl
• Canonical SMILES: CC1CCNc2c(S1)ccc(c2)Cl
• InChI: InChI=1S/C10H12ClNS/c1-7-4-5-12-9-6-8(11)2-3-10(9)13-7/h2-3,6-7,12H,4-5H2,1H3
• InChIKey: AXBYTSPCCHOVFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-2-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC Traditional name: 7-chloro-2-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine
• Synonyms: 7-chloro-2-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine

Database IDs

• MDL Number: MFCD08271873
• PubChem SID: 164314205
• PubChem CID: 16228015

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7664225
• LogD (pH = 7.4): 2.7756212
• Log P: 2.7757397
• Molar Refractivity: 61.2291 cm^3
• Polarizability: 23.009567 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.81

Product Information

• Purity: 95%