5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate hydrochloride

• ChemBase ID: 103361
• Molecular Formular: C22H27ClN2O4S
• Molecular Mass: 450.97878
• Monoisotopic Mass: 450.13800603
• SMILES: Cl.COc1ccc(cc1)C1Sc2c(cccc2)N(CCN(C)C)C(=O)C1OC(=O)C
• Canonical SMILES: COc1ccc(cc1)C1Sc2ccccc2N(C(=O)C1OC(=O)C)CCN(C)C.Cl
• InChI: InChI=1S/C22H26N2O4S.ClH/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3;/h5-12,20-21H,13-14H2,1-4H3;1H
• InChIKey: HDRXZJPWHTXQRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate hydrochloride
• IUPAC Traditional name: @diltiazem hydrochloride
• Synonyms: cis-(+)-3-(Acetyloxy)-5-[2-(dimethyl-amino)ethyl]-2,3-dihydro-2-(4-methoxy-phenyl)-1,5-benzothiazepin-4(5H)-one; DILTIAZEM

Database IDs

• CAS Number: 33286-22-5
• EC Number: 251-443-3
• PubChem SID: 162091297
• PubChem CID: 214464

CALCULATED PROPERTIES

• Acid pKa: 12.860752
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.111457996
• LogD (pH = 7.4): 1.885419
• Log P: 2.7272518
• Molar Refractivity: 114.3663 cm^3
• Polarizability: 44.8192 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210-215°C

Safety Information

• Storage Condition: 2-8°C
• RTECS: DL0310000
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22
• Safety Statements: S:36/37/39

DETAILS

MP Biomedicals - 02151496

Hydrochloride
Calcium antagonist.
Diltiazem HCl has been found to inhibit contraction of smooth muscles, especially coronary