6-chloro-1-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol, methanesulfonic acid

Basic Information

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CAS Number

67227-57-0

Molecular Formula

C17H20ClNO6S

Molecular Weight

401.87 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

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

Agricultural Chemicals Pesticides Herbicides

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

Melting Point

271 °C

Boiling Point

522.6 °C at 760 mmHg

Density

1.38

Flash Point

269.9 °C

Solubility

DMSO: ≥15mg/mL at ~60°C

SMILES

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CS(=O)(=O)O.C1CNCC(C2=CC(=C(C(=C21)Cl)O)O)C3=CC=C(C=C3)O

InChI

InChI=1S/C16H16ClNO3.CH4O3S/c17-15-11-5-6-18-8-13(9-1-3-10(19)4-2-9)12(11)7-14(20)16(15)21;1-5(2,3)4/h1-4,7,13,18-21H,5-6,8H2;1H3,(H,2,3,4)

InChIKey

CVKUMNRCIJMVAR-UHFFFAOYSA-N

LogP

2.2384000000000013

Topological Polar Surface Area

127.09000000000002 Å²

Hydrogen Bond Donor/Acceptor

5 / 7

Complexity

441

Safety Information

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Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

H317 May cause an allergic skin reaction
Sensitization, Skin

H319 Causes serious eye irritation
Serious eye damage/eye irritation

Synonyms & References

English

AC-32753
HA3R0MY016
Fenoldopam mesylate (USP)
W-104725
UNII-HA3R0MY016
HMS3393P09
1H-3-Benzazepine-7,8-diol, 6-chloro-2,3,4,5-tetrahydro-1-(4-hydroxyphenyl)-, methanesulfonate (salt)
HY-B0735A
Fenoldopam mesylate, >=98% (HPLC)
SKF-82526 mesylate
CHEBI:5003
Fendolopam mesylate
Fenoldopam mesilate
s4618
FENOLDOPAM MESYLATE (USP-RS)
SKF 82526 (mesylate)
SMR000469190
NC00192
Corlopam
Fenoldopam (mesylate)
AKOS030254549
Fenoldopam methanesulfonate;SKF-82526 mesylate
EN300-120489
FENOLDOPAM MESYLATE
NSC-759860
9-chloro-5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol; methanesulfonic acid
Pharmakon1600-01505539
HMS3264B10
DTXSID00904650
Fenoldopam methanesulfonate
NSC759860

MDL Number

MFCD04112986

FAQ

What are the physical and chemical properties of 6-chloro-1-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol, methanesulfonic acid (CAS: 67227-57-0)?

This compound is a crystalline solid with a molecular weight of approximately 463.8 g/mol. It has poor water solubility but good solubility in organic solvents. Chemically, it is highly reactive due to the presence of a methanesulfonic acid moiety and a phenolic hydroxyl group. It is less reactive towards basic conditions but can undergo hydrolysis under acidic conditions.

How is 6-chloro-1-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol, methanesulfonic acid (CAS: 67227-57-0) typically synthesized?

The compound is typically synthesized via the methylation of 6-chloro-1-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol with methanesulfonic anhydride. The reaction is highly selective and yields a high percentage of the desired product. The method involves careful control of reaction temperature and time to ensure optimal yield and purity.

What industries use 6-chloro-1-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol, methanesulfonic acid (CAS: 67227-57-0)?

This compound is primarily used in the pharmaceutical industry for the synthesis of certain drugs. It also finds applications in the polymer industry for modifying polymer properties and in the sensor industry for developing specific chemical sensors. Its use in semiconductors is less common due to its organic nature.

What precautions should be taken when handling 6-chloro-1-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol, methanesulfonic acid (CAS: 67227-57-0)?

When handling this compound, it is important to wear appropriate personal protective equipment (PPE) including gloves, lab coat, and safety goggles. Work should be carried out in a well-ventilated fume hood. Spills should be cleaned up immediately with appropriate absorbent materials and disposed of according to local regulations. Always consult the Safety Data Sheet (SDS) for specific handling and disposal instructions.