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

• ChemBase ID: 238246
• Molecular Formular: C10H13NS
• Molecular Mass: 179.28192
• Monoisotopic Mass: 179.07687042
• SMILES: S1c2c(NCCC1C)cccc2
• Canonical SMILES: CC1CCNc2c(S1)cccc2
• InChI: InChI=1S/C10H13NS/c1-8-6-7-11-9-4-2-3-5-10(9)12-8/h2-5,8,11H,6-7H2,1H3
• InChIKey: ONDQDOJJBDXTPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 19197-44-5
• MDL Number: MFCD06655138
• PubChem SID: 164294156
• PubChem CID: 4492215

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.141827
• LogD (pH = 7.4): 2.171306
• Log P: 2.171695
• Molar Refractivity: 56.4243 cm^3
• Polarizability: 21.169584 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30 - 32°C
• Hydrophobicity(logP): 2.794

Product Information

• Purity: 95%