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42399-49-5 molecular structure
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(2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one

ChemBase ID: 150136
Molecular Formular: C16H15NO3S
Molecular Mass: 301.3602
Monoisotopic Mass: 301.07726435
SMILES and InChIs

SMILES:
COc1ccc(cc1)[C@H]1[C@H](C(=O)Nc2ccccc2S1)O
Canonical SMILES:
COc1ccc(cc1)[C@@H]1Sc2ccccc2NC(=O)[C@@H]1O
InChI:
InChI=1S/C16H15NO3S/c1-20-11-8-6-10(7-9-11)15-14(18)16(19)17-12-4-2-3-5-13(12)21-15/h2-9,14-15,18H,1H3,(H,17,19)/t14-,15+/m1/s1
InChIKey:
LHBHZALHFIQJGJ-CABCVRRESA-N

Cite this record

CBID:150136 http://www.chembase.cn/molecule-150136.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one
IUPAC Traditional name
(2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
Synonyms
(2S,3S)-2,3-Dihydro-3-hydroxy-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one
(2S-cis)-2,3-Dihydro-3-hydroxy-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one
Des[3-Acetyl-5-(2-dimethylamino)ethyl] Diltiazem
(2S-cis)-(+)-2,3-Dihydro-3-hydroxy-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one
(2S-cis)-(+)-2,3-二氢-3-羟基-2-(4-甲氧苯基)-1,5-苯并硫氮杂卓-4(5H)-酮
CAS Number
42399-49-5
EC Number
255-799-0
MDL Number
MFCD01321316
PubChem SID
162244298
24871144
PubChem CID
2733673

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2733673 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.85173  H Acceptors
H Donor LogD (pH = 5.5) 2.4034157 
LogD (pH = 7.4) 2.4034011  Log P 2.403416 
Molar Refractivity 84.0798 cm3 Polarizability 32.097275 Å3
Polar Surface Area 58.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
202-203°C expand Show data source
203-206 °C(lit.) expand Show data source
Optical Rotation
[α]20/D +112°, c = 0.5 in methanol 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
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
Purity
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C16H15NO3S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 475548 external link
Packaging
5 g in glass bottle
Toronto Research Chemicals - D288450 external link
A key intermediate for Diltiazem (D460620) synthesis.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Nagao, T., et al.: Jpn. J. Pharmacol., 22, 1 (1972)
  • • Senuma, M., et al.: Chem. Pharm. Bull., 37, 3204 (1972)
  • • Kometani, T., et al.: J. Ferment. Bioeng., 80, 208 (1972)
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PATENTS

PATENTS

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INTERNET

INTERNET

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