Guidechem | China Chemical Manufacturers,suppliers,B2B Marketplace
Encyclop..
  • Products
  • Encyclopedia
  • Buy offers
  • Suppliers
Home> Encyclopedia >   /  Pharmaceutical Intermediates  /  Custom Manufacturing
F2964-3252 structure
F2964-3252 structure

F2964-3252

CAS No.: 14729-29-4
Molecular Weight:532.63
Modify Date.: 2022-04-08 08:19
1. Names and Identifiers
1.1 Name
F2964-3252
1.2 Synonyms

AKOS024478031 MCULE-3701799040 MOLPORT-009-698-775 n-(4-chlorophenyl)-2-((1-(4-chlorophenyl)-5-(p-tolyl)-1h-imidazol-2-yl)thio)acetamide ZINC44087576

1.3 CAS No.
14729-29-4
1.4 CID
9915017
1.5 Molecular Formula
C21H15F3N6O3S2 (isomer)
1.6 Inchi
InChI=1S/C29H40O9/c1-17-9-11-28-15-35-26(33)25(32)18(2)10-12-34-20(19(3)30)7-5-6-8-24(31)38-21-14-23(37-22(28)13-17)29(16-36-29)27(21,28)4/h5-8,13,18-23,25,30,32H,9-12,14-16H2,1-4H3/b7-5+,8-6-/t18-,19-,20-,21-,22-,23-,25+,27-,28-,29+/m1/s1
1.7 InChkey
NSFWWJIQIKBZMJ-PAGWOCKZSA-N
1.8 Canonical Smiles
CC1CCOC(C=CC=CC(=O)OC2CC3C4(C2(C5(CCC(=CC5O3)C)COC(=O)C1O)C)CO4)C(C)O
1.9 Isomers Smiles
C[C@@H]1CCO[C@H](/C=C/C=C\C(=O)O[C@@H]2C[C@@H]3[C@]4([C@]2([C@]5(CCC(=C[C@H]5O3)C)COC(=O)[C@H]1O)C)CO4)[C@@H](C)O
2. Properties
3.1 Melting point
198-204 °C
3.1 Refractive index
1.58
3.1 Vapour pressure
3.92E-26mmHg at 25°C
3.1 Precise Quality
532.26700
3.1 PSA
124.05000
3.1 logP
2.39340
3. Safety and Handling
4.1 Risk Statements
R28
4.1 Safety Statements
28-36/37-45
4.1 Packing Group
I
4.1 Hazard Class
6.1(a)
4.1 RIDADR
UN 3462 6.1/PG 1
4.1 WGK Germany
3
4.1 RTECS
VL0355000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H300 Fatal if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

P321 Specific treatment (see ... on this label).

P330 Rinse mouth.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 532.63g/mol
  • Molecular Formula: C21H15F3N6O3S2
  • Compound Is Canonicalized: True
  • XLogP3-AA: 2.2
  • Exact Mass: 532.26723285
  • Monoisotopic Mass: 532.26723285
  • Complexity: 1040
  • Rotatable Bond Count: 1
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 9
  • Topological Polar Surface Area: 124
  • Heavy Atom Count: 38
  • Defined Atom Stereocenter Count: 10
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 2
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
6. Recommended Suppliers
Global6SuppliersView all >>
  • Products:PEG Products,OLED Products,Research Products,Natural Products,
  • Tel:1-631-5046093
Verrucarin A,7'-deoxo-7'-[(1R)-1-hydroxyethyl]-, (7'R)-
  • Purity:99%Packing: 200kg/bag FOB
  • Price:  
  • Time: 2014/04/25
Inquire
  • Tel:1-847-2819822
RORIDIN A
  • Purity:99%Packing: 200kg/bag FOB
  • Price:  
  • Time: 2019/11/25
Inquire
  • Tel:+86-(21)-58953700
RORIDIN A
  • Purity:99%Packing: 200kg/bag FOB
  • Price:  
  • Time: 2019/11/25
Inquire
RORIDIN A
  • Purity:99%Packing: 200kg/bag FOB
  • Price:  
  • Time: 2019/11/25
Inquire
RORIDIN A
  • Purity:99%Packing: 200kg/bag FOB
  • Price:  
  • Time: 2019/11/25
Inquire