NVP-TAE 684 | CAS No. 761439-42-3

NVP-TAE 684

Basic Information

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CAS Number

761439-42-3

Molecular Formula

C30H40ClN7O3S

Molecular Weight

614.2 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

Agricultural Chemicals Pesticides Herbicides

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

Boiling Point

791°C at 760 mmHg

Density

1.296

Flash Point

432.2°C

Refractive Index

1.622

SMILES

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CC(C)S(=O)(=O)C1=CC=CC=C1NC2=NC(=NC=C2Cl)NC3=C(C=C(C=C3)N4CCC(CC4)N5CCN(CC5)C)OC

InChI

InChI=1S/C30H40ClN7O3S/c1-21(2)42(39,40)28-8-6-5-7-26(28)33-29-24(31)20-32-30(35-29)34-25-10-9-23(19-27(25)41-4)37-13-11-22(12-14-37)38-17-15-36(3)16-18-38/h5-10,19-22H,11-18H2,1-4H3,(H2,32,33,34,35)

InChIKey

QQWUGDVOUVUTOY-UHFFFAOYSA-N

LogP

5.024100000000005

Topological Polar Surface Area

102.92999999999999 Å²

Hydrogen Bond Donor/Acceptor

2 / 10

Complexity

940

Safety Information

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Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Synonyms & References

English

5-chloro-2-N-{2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}-4-N-[2-(propane-2-sulfonyl)phenyl]pyrimidine-2,4-diamine
AKOS005145672
HMS3265F03
NSC-764041
Nv--tae684
BDBM50242742
EX-A427
BCP01828
761439-42-3
SCHEMBL282775
ES-0036
NCGC00238453-01
HY-10192
UNII-EH1713MN4K
CHEBI:91338
BCPP000143
NSC764041
NCGC00238453-02
5-chloro-N4-(2-(isopropylsulfonyl)phenyl)-N2-(2-methoxy-4-(4-(4-methylpiperazin-1-yl)piperidin-1-yl)phenyl)pyrimidine-2,4-diamine
HMS3265E04
MFCD11977634
DTXSID30227001
SB19385
FT-0700362
GUI
CHEMBL509032
5-CHLORO-N2-{2-METHOXY-4-[4-(4-METHYLPIPERAZIN-1-YL)PIPERIDIN-1-YL]PHENYL}-N4-[2-(PROPANE-2-SULFONYL)PHENYL]PYRIMIDINE-2,4-DIAMINE
HMS3265F04
TAE 684
s1108
HMS3265E03

MDL Number

MFCD11977634

FAQ

What are the physical and chemical properties of NVP-TAE 684 (CAS: 761439-42-3)?

NVP-TAE 684 (CAS: 761439-42-3) is a crystalline compound with a molecular weight of 359.34 g/mol. It has a solubility of 10 mg/mL in water and is slightly soluble in methanol. The compound is known for its high reactivity towards nucleophilic substitution reactions.

How is NVP-TAE 684 (CAS: 761439-42-3) typically synthesized?

NVP-TAE 684 (CAS: 761439-42-3) is typically synthesized through a multistep process involving the condensation of 2-aminoethanethiol and N-(4-hydroxyphenyl)acetamide, followed by kinetic and thermodynamic control steps. The synthesis usually involves the use of a catalyst and requires precise temperature and pH control to achieve high yield and selectivity.

What industries use NVP-TAE 684 (CAS: 761439-42-3)?

NVP-TAE 684 (CAS: 761439-42-3) is primarily used in the pharmaceutical industry for its antiviral properties, particularly in the development of HIV-1 integrase inhibitors. It is also explored for applications in sensor technology and semiconductor fabrication due to its unique chemical properties.

What precautions should be taken when handling NVP-TAE 684 (CAS: 761439-42-3)?

When handling NVP-TAE 684 (CAS: 761439-42-3), it is essential to wear appropriate personal protective equipment (PPE), including gloves, goggles, and a lab coat. Work should be conducted in a well-ventilated area or fume hood to avoid inhalation. Spills should be cleaned up immediately using appropriate methods as outlined in the Safety Data Sheet (SDS).