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87447-47-0 molecular structure
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(2S,3S)-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate

ChemBase ID: 130769
Molecular Formular: C18H17NO4S
Molecular Mass: 343.39688
Monoisotopic Mass: 343.08782903
SMILES and InChIs

SMILES:
CC(=O)O[C@@H]1[C@@H](Sc2ccccc2NC1=O)c1ccc(cc1)OC
Canonical SMILES:
COc1ccc(cc1)[C@@H]1Sc2ccccc2NC(=O)[C@@H]1OC(=O)C
InChI:
InChI=1S/C18H17NO4S/c1-11(20)23-16-17(12-7-9-13(22-2)10-8-12)24-15-6-4-3-5-14(15)19-18(16)21/h3-10,16-17H,1-2H3,(H,19,21)/t16-,17+/m1/s1
InChIKey:
WKLRIRQZTCFCSE-SJORKVTESA-N

Cite this record

CBID:130769 http://www.chembase.cn/molecule-130769.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3S)-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate
IUPAC Traditional name
(2S,3S)-2-(4-methoxyphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl acetate
Synonyms
(2S,3S)-3-(Acetyloxy)-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one
(2S-cis)-3-(Acetyloxy)-2,3-dihydro-2-(4-methoxyphenyl)-1,5-Benzothiazepin-4(5H)-one
Des[5-(2-dimethylamino)ethyl] Diltiazem
(2S)-cis-3-(Acetyloxy)-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one
(2S)-顺式-3-(乙酰氧基)-2,3-二氢-2-(4-甲氧苯基)-1,5-苯并硫氮杂卓-4(5H)-酮
CAS Number
87447-47-0
MDL Number
MFCD00153902
PubChem SID
162225047
24891473
PubChem CID
11110671

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11110671 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.945603  H Acceptors
H Donor LogD (pH = 5.5) 2.844541 
LogD (pH = 7.4) 2.8445294  Log P 2.8445413 
Molar Refractivity 93.2313 cm3 Polarizability 35.934822 Å3
Polar Surface Area 64.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
147-150°C expand Show data source
Storage Condition
Refrigerator expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D288950 external link
Diltiazem (D460620) intermediate (impurity B).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Chaffman, M., et al.: Drugs, 29, 387 (1985)
  • • Kamath, B., et al.: J. Pharm. Biomed. Anal., 11, 407 (1985)
  • • Chankvetadze, B., et al.: J. Pharm. Biomed. Anal., 27, 161 (1985)
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PATENTS

PATENTS

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INTERNET

INTERNET

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