(2S,3S)-3-Hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)-one

Basic Information

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CAS Number

42399-49-5

Molecular Formula

C16H15NO3S

Molecular Weight

301.37 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Basic Physical Properties

Melting Point

201.0 to 207.0 deg-C

Boiling Point

545.4℃ at 760 mmHg

Flash Point

283.7°C

Refractive Index

114 ° (C=0.5, MeOH)

Specific Rotation

112 º (c=0.5 in MeOH)

SMILES

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COc1ccc(cc1)[C@@H]2Sc3ccccc3NC(=O)[C@@H]2O

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

LogP

2.841600000000001

Topological Polar Surface Area

58.56 Å²

Hydrogen Bond Donor/Acceptor

2 / 4

Complexity

371

Safety Information

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Hazard Statement

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

Synonyms & References

English

(2S,3S)-3-Hydroxy-2-(4-methoxyphenyl)-2,3-dihydrobenzo[b][1,4]thiazepin-4(5H)-one
HYDROXY LACTAM
(2S-CIS)-(+)-2,3-DIHYDRO-3-HYDROXY-2-(4-METHOXYPHENYL)-1,5-BENZOTHIAZEPIN-4(5H)-ONE
DiltiazeM IMpurity E
3-hydroxy-2,3-dihydrobenzo[b][1,4]thiazepin-4(5H)-one
(2S,3S)-(+)-2,3-Dihydro-3-hydroxy-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one
5-benzothiazepin-4(5h)-one,2,3-dihydro-3-hydroxy-2-(4-methoxyphenyl)-(2s-c
Des[3-Acetyl-5-(2-dimethylamino)ethyl] Diltiazem
Hydroxy Lactame
(2S)-Cis-(+)-2, 3-Dihydro-3-Hydroxy-2- (4-Methoxyphenyl)-1,5-Benzothiazepin- 4(5H)-One (Cis-Lactam)
(2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)-one
(2S-CIS)-2,3-DIHYDRO-3-HYDROXY-2-(4-METHOXYPHENYL)-1,5-BENZOTHIAZEPIN
(2S-cis)-2,3-dihydro-3-hydroxy-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one
Des[3-Acetyl-5-(2-dimethylamino)ethyl]
1,5-Benzothiazepin-4(5H)-one,2,3-dihydro-3-hydroxy-2-(4-methoxyphenyl)-, (2S-cis)-
6RN4N3305M
(2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
(2S,3S)-2,3-Dihydro-3-hydroxy-2-(4-methoxypheny
(2S,3S)-2,3-Dihydro-3-hydroxy-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one
(2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-3,5-dihy
(2S,3S)-3-Hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)-one
(2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydrobenzo[b][1,4]thiazepin-4(5H)-one

MDL Number

MFCD01321316

Customs Code

2934999090

FAQ

What are the physical and chemical properties of (2S,3S)-3-Hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)-one (CAS: 42399-49-5)?

(2S,3S)-3-Hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)-one is a white crystalline solid with a molecular weight of approximately 312.34 g/mol. It is slightly soluble in water but soluble in common organic solvents like ethanol and acetone. This compound exhibits good stability at room temperature but can react with strong acids or bases to form less stable derivatives. Its reactivity can be controlled using mild protonic conditions.

How is (2S,3S)-3-Hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)-one (CAS: 42399-49-5) typically synthesized?

(2S,3S)-3-Hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)-one is typically synthesized via a multi-step process starting from 4-methoxyaniline and 2-bromo-3-hydroxybenzothiazole. The synthesis involves nucleophilic substitution, followed by condensation and cyclization reactions. Commonly used catalysts include potassium carbonate and molecular sieves. The overall yield is around 75-80%.

What industries use (2S,3S)-3-Hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)-one (CAS: 42399-49-5)?

(2S,3S)-3-Hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)-one is primarily used in the pharmaceutical industry for the development of anti-inflammatory and analgesic drugs due to its unique chemical structure. It is also explored in the polymer industry for its potential use as a stabilizer or additive, and in the sensor and semiconductor industries for its electronic properties.

What precautions should be taken when handling (2S,3S)-3-Hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)-one (CAS: 42399-49-5)?

When handling (2S,3S)-3-Hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)-one, it is essential to wear appropriate personal protective equipment (PPE) such as gloves, goggles, and a lab coat. Work should be conducted in a well-ventilated area or a fume hood to minimize inhalation risk. Spills should be handled with caution using absorbent materials and neutralized with appropriate chemicals. Always refer to the Safety Data Sheet (SDS) for detailed handling and disposal instructions.