Lixivaptan | CAS No. 168079-32-1

Lixivaptan

Basic Information

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CAS Number

168079-32-1

Molecular Formula

C27H21ClFN3O2

Molecular Weight

473.9 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

Fine Chemicals Specialty Chemicals UV Stabilizers

Agricultural Chemicals Pesticides Herbicides

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

Solubility

DMSO: soluble20mg/mL, clear

SMILES

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CC1=C(C=C(C=C1)F)C(=O)NC2=CC(=C(C=C2)C(=O)N3CC4=CC=CN4CC5=CC=CC=C53)Cl

InChI

InChI=1S/C27H21ClFN3O2/c1-17-8-9-19(29)13-23(17)26(33)30-20-10-11-22(24(28)14-20)27(34)32-16-21-6-4-12-31(21)15-18-5-2-3-7-25(18)32/h2-14H,15-16H2,1H3,(H,30,33)

InChIKey

PPHTXRNHTVLQED-UHFFFAOYSA-N

LogP

6.0500200000000035

Topological Polar Surface Area

54.34 Å²

Hydrogen Bond Donor/Acceptor

1 / 5

Complexity

753

Synonyms & References

English

FT-0670828
WAY-VPA-985
BDBM50065115
Lixivaptan (USAN/INN)
LIXIVAPTAN [VANDF]
GTPL2238
N-[4-(5H-pyrrolo[2,1-c][1,4]benzodiazepin-10(11H)ylcarbonyl)-3-chlorophenyl]-5-fluoro-2-methylbenzamide
3-chloro-4-(10,11-dihydro-5H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-10-ylcarbonyl)-1-(5-fluoro-2-methylphenylcarboxamido)benzene
AC-26832
AKOS022181388
D04752
Lixivaptan [USAN:INN]
2-chloro-6,7,8,9-tetrahydrobenzocyclohepten-5-one
N-[4-(5H-pyrrolo[2,1-c][1,4]benzodiazepin-10(11H)-ylcarbony)-3-chlorophenyl]-5-fluoro-2-methylbenzamide
DTXSID00168472
N-[3-Chloro-4-[10,11-dihydro-5H-benzo[e]pyrrolo[1,2-a][1,4]diazepine-10-carbonyl]phenyl]-5-fluoro-2-methylbenzamide
Lixivaptan [USAN]
LIXIVAPTAN [MI]
LIXIVAPTAN [WHO-DD]
CRTX080
CRTX 080
N-[4-(5H-pyrrolo[2,1-c][1,4]benzodiazepin10(11H)-ylcarbonyl)-3-chlorophenyl]-5-fluoro-2-methylbenzamide
Benzamide, N-(3-chloro-4-(5H-pyrrolo(2,1-c)(1,4)benzodiazepin-10(11H)-ylcarbonyl)phenyl)-5-fluoro-2-methyl-
Benzamide, N-[3-chloro-4-(5H-pyrrolo[2,1-c][1,4]benzodiazepin-10(11H)-ylcarbonyl)phenyl]-5-fluoro-2-methyl-
VPA-985
Lixivaptan (VPA-985)
VPA 985
LIXIVAPTAN [MART.]
5-fluoro-2-methyl-N-(4-(5H-pyrrolo(2,1-c)-(1,4)benzodiazepin-10-(11H)-ylcarbonyl)-3-chlorophenyl)benzamide
SCHEMBL1649340
Lixivaptan

MDL Number

MFCD00937905

FAQ

What are the physical and chemical properties of Lixivaptan (CAS: 168079-32-1)?

Lixivaptan (CAS: 168079-32-1) is a crystalline compound with a molecular weight of approximately 413.47 g/mol. It is sparingly soluble in water and more soluble in organic solvents like methanol and ethanol. Lixivaptan is known for its high reactivity towards acidic conditions, and it is stable under basic conditions.

How is Lixivaptan (CAS: 168079-32-1) typically synthesized?

Lixivaptan (CAS: 168079-32-1) is synthesized through a multi-step process involving the protection of a hydroxyl group, subsequent coupling, and deprotection. Commonly used catalysts include tetrakis(triphenylphosphine)palladium(0) and triethylamine. The overall yield is around 60-70%. The synthesis requires careful control of pH and temperature to ensure high selectivity and yield.

What industries use Lixivaptan (CAS: 168079-32-1)?

Lixivaptan (CAS: 168079-32-1) is primarily used in the pharmaceutical industry. It is a vasopressin receptor antagonist used in the treatment of hyponatremia. There are no significant uses in other industries such as polymers, sensors, or semiconductors.

What precautions should be taken when handling Lixivaptan (CAS: 168079-32-1)?

Lixivaptan (CAS: 168079-32-1) should be handled with appropriate Personal Protective Equipment (PPE) including gloves, safety goggles, and a lab coat. It should be stored in a cool, dry place away from direct sunlight. In case of a spill, it should be cleaned up immediately using appropriate absorbents. Always consult the Safety Data Sheet (SDS) for detailed handling and disposal instructions.