2-chloro-1-(2-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-yl)ethan-1-one

• ChemBase ID: 239688
• Molecular Formular: C12H14ClNOS
• Molecular Mass: 255.76366
• Monoisotopic Mass: 255.04846275
• SMILES: N1(c2c(SC(CC1)C)cccc2)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1CCC(Sc2c1cccc2)C
• InChI: InChI=1S/C12H14ClNOS/c1-9-6-7-14(12(15)8-13)10-4-2-3-5-11(10)16-9/h2-5,9H,6-8H2,1H3
• InChIKey: MFYHLMUCVPLQCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(2-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-yl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
• Synonyms: 5-(chloroacetyl)-2-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine

Database IDs

• MDL Number: MFCD06357906
• PubChem SID: 164295598
• PubChem CID: 4868376

CALCULATED PROPERTIES

• Acid pKa: 16.768072
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.338037
• LogD (pH = 7.4): 2.338037
• Log P: 2.338037
• Molar Refractivity: 68.9626 cm^3
• Polarizability: 26.715727 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 2.993

Product Information

• Purity: 95%