Guidechem | China Chemical Manufacturers,suppliers,B2B Marketplace
Encyclop..
  • Products
  • Encyclopedia
  • Buy offers
  • Suppliers
Home> Encyclopedia >
3-[2-(dimethylamino)ethyl] 5-{2-[(2-hydroxybenzoyl)amino]ethyl} 4-{2-nitrophenyl}-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate structure
3-[2-(dimethylamino)ethyl] 5-{2-[(2-hydroxybenzoyl)amino]ethyl} 4-{2-nitrophenyl}-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate structure

3-[2-(dimethylamino)ethyl] 5-{2-[(2-hydroxybenzoyl)amino]ethyl} 4-{2-nitrophenyl}-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate

Iupac Name:(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CAS No.: 9005-25-8
Molecular Weight:342.3
Modify Date.: 2022-03-23 05:10
1. Names and Identifiers
1.1 Name
3-[2-(dimethylamino)ethyl] 5-{2-[(2-hydroxybenzoyl)amino]ethyl} 4-{2-nitrophenyl}-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate
1.2 CAS No.
9005-25-8
1.3 CID
439341
1.4 Molecular Formula
C20H16O4S (isomer)
1.5 Inchi
InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1
1.6 InChkey
GUBGYTABKSRVRQ-ASMJPISFSA-N
1.7 Canonical Smiles
C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O
1.8 Isomers Smiles
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O
2. Properties
3.1 Density
1.4±0.1 g/cm3 (Predicted)
3.1 Melting point
256-258°C
3.1 Refractive index
1.652
3.1 Flash Point
310.0±25.9 °C (Predicted)
3.1 Vapour pressure
0mmHg at 25°C
3.1 Precise Quality
342.11600
3.1 PSA
189.53000
3.1 logP
-5.39720
3. Safety and Handling
4.1 Risk Statements
36-20/21/22
4.1 Safety Statements
26-24/25
4.1 RIDADR
NONH for all modes of transport
4.1 WGK Germany
1
4.1 RTECS
GM5090000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 342.3g/mol
  • Molecular Formula: C20H16O4S
  • Compound Is Canonicalized: True
  • XLogP3-AA: -4.7
  • Exact Mass: 342.11621151
  • Monoisotopic Mass: 342.11621151
  • Complexity: 382
  • Rotatable Bond Count: 4
  • Hydrogen Bond Donor Count: 8
  • Hydrogen Bond Acceptor Count: 11
  • Topological Polar Surface Area: 190
  • Heavy Atom Count: 23
  • Defined Atom Stereocenter Count: 10
  • 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: AAADceBwPAAAAAAAAAAAAAAAAAAAAAAAAAAkSAAAAAAAAAAAAAAAGgAACAAACBSwgAMACAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAIAAAAiQAAFAAAHAAHAYAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
6. Question & Answer
8. Realated Product Infomation