JTT-705

Iupac Name：S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate

Molecular Weight：389.59

Modify Date.: 2022-11-22 20:09

Introduction: Dalcetrapib is a cholesteryl ester transfer protein (CETP) inhibitor. Dalcetrapib is a drug undergoing trials for the treatment of cardiovascular disease, dyslipidemia, peripheral arterial disease (PAD). JTT-705Supplier View more+

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1. Names and Identifiers

1.1 Name: JTT-705
1.2 Synonyms: 2-Methylpropanethioic acid S-[2-[1-(2-ethylbutyl)cyclohexylcarboxamido]phenyl] ester Dalcetrapib Dalcetrapib 2-Methylpropanethioic acid S-[2-[1-(2-ethylbutyl)cyclohexylcarboxamido]phenyl] ester Dalcetrapib (JTT-705, RO4607381) JTT 705 JTT-705 Propanethioic acid, 2-methyl-, S-[2-[[[1-(2-ethylbutyl)cyclohexyl]carbonyl]amino]phenyl] ester S-2-(1-(2-ethylbutyl)cyclohexanecarboxamido)phenyl 2-methylpropanethioate Thioisobutyric acid S-(2-{[1-(2-ethyl-butyl)-cyclohexanecarbonyl]-aMino}-phenyl) ester Unii-3D050liq3h

1.3 CAS No.: 211513-37-0

1.4 CID: 6918540

1.5 Molecular Formula: C23H35NO2S (isomer)

1.6 Inchi: InChI=1S/C23H35NO2S/c1-5-18(6-2)16-23(14-10-7-11-15-23)22(26)24-19-12-8-9-13-20(19)27-21(25)17(3)4/h8-9,12-13,17-18H,5-7,10-11,14-16H2,1-4H3,(H,24,26)

1.7 InChkey: YZQLWPMZQVHJED-UHFFFAOYSA-N

1.8 Canonical Smiles: CCC(CC)CC1(CCCCC1)C(=O)NC2=CC=CC=C2SC(=O)C(C)C

1.9 Isomers Smiles: CCC(CC)CC1(CCCCC1)C(=O)NC2=CC=CC=C2SC(=O)C(C)C

2. Properties

2.1 Density: 1.066

2.1 Melting point: 63-63.5 °C

2.1 Boiling point: 528.912 °C at 760 mmHg

2.1 Flash Point: 273.676 °C

2.1 Precise Quality: 389.23900

2.1 PSA: 71.47000

2.1 logP: 6.74960

2.1 pKa: 13.95±0.70(Predicted)

3. Use and Manufacturing

3.1 Usage: Dalcetrapib is a cholesteryl ester transfer protein (CETP) inhibitor. Dalcetrapib is a drug undergoing trials for the treatment of cardiovascular disease, dyslipidemia, peripheral arterial disease (PAD). JTT-705Supplier

4. Safety and Handling

4.1 Hazard Declaration: H413

4.1 Caution Statement: P273, P501

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

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6. Computational chemical data

Molecular Weight: 389.59g/mol
Molecular Formula: C₂₃H₃₅NO₂S
Compound Is Canonicalized: True
XLogP3-AA: 7.1
Exact Mass: 389.23885053
Monoisotopic Mass: 389.23885053
Complexity: 481
Rotatable Bond Count: 9
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 3
Topological Polar Surface Area: 71.5
Heavy Atom Count: 27
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcfB6MABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABAAAAHgQQAAAADwiB0AAywYLAAAiIACVSUACCAAAhChAIiB0AZIgIIDLgkZGEIAhglADoyAcYiMCPAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

7. Recommended Suppliers

Global40SuppliersView all >>

Hui Chem Company Limited Audited Suppliers

Products:API, Pharmaceutical intermediates, photoelectronic Materials
Tel:86-21-60542966

dalcetrapib

Purity:99%Packing: 200kg/bag FOB
Price: 1 USD/gram
Time: 2017/06/28

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Beijing Sinsteck Technology Co., Ltd. Audited Suppliers

Products:Polymer Additives, for example, UV absorber, UV stabilizer, Photoinitiator
Tel:86-10-53366563

2-Methylpropanethioic acid S-[2-[1-(2-ethylbutyl)cyclohexylcarboxamido]phenyl] ester

Purity:99%Packing: 200kg/bag FOB
Price:
Time: 2015/08/31

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Shanghai Forever Synthesis Co.,Ltd. Audited Suppliers

Products:Shanghai Forever Synthesis Co.,Ltd. is a professional chemical supplier for API, intermediates, fine chemicals, and customized synthesis.
Tel:86-21-61124658

Dalcetrapib/JTT705