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

• ChemBase ID: 235663
• Molecular Formular: C9H10ClNS
• Molecular Mass: 199.7004
• Monoisotopic Mass: 199.02224801
• SMILES: c12cc(ccc1SCCCN2)Cl
• Canonical SMILES: Clc1ccc2c(c1)NCCCS2
• InChI: InChI=1S/C9H10ClNS/c10-7-2-3-9-8(6-7)11-4-1-5-12-9/h2-3,6,11H,1,4-5H2
• InChIKey: FDJOXOUWWNWVSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20673094
• PubChem SID: 164291573
• PubChem CID: 71755560

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4541914
• LogD (pH = 7.4): 2.4628313
• Log P: 2.4629426
• Molar Refractivity: 56.7611 cm^3
• Polarizability: 21.168415 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51 - 53°C
• Hydrophobicity(logP): 3.307

Product Information

• Purity: 95%