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Thieno[2,3-c]pyridine-2-carboxamide, 4-[(4-nitrophenyl)amino]- structure
Thieno[2,3-c]pyridine-2-carboxamide, 4-[(4-nitrophenyl)amino]- structure

Thieno[2,3-c]pyridine-2-carboxamide, 4-[(4-nitrophenyl)amino]-

Iupac Name:sodium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CAS No.: 527-07-1
Molecular Weight:218.14
Modify Date.: 2022-03-08 11:45
1. Names and Identifiers
1.1 Name
Thieno[2,3-c]pyridine-2-carboxamide, 4-[(4-nitrophenyl)amino]-
1.2 CAS No.
527-07-1
1.3 CID
23672301
1.4 Molecular Formula
C29H42N8O9 (isomer)
1.5 Inchi
InChI=1S/C6H12O7.Na/c7-1-2(8)3(9)4(10)5(11)6(12)13;/h2-5,7-11H,1H2,(H,12,13);/q;+1/p-1/t2-,3-,4+,5-;/m1./s1
1.6 InChkey
UPMFZISCCZSDND-JJKGCWMISA-M
1.7 Canonical Smiles
C(C(C(C(C(C(=O)[O-])O)O)O)O)O.[Na+]
1.8 Isomers Smiles
C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.[Na+]
2. Properties
3.1 Melting point
206 °C (dec.)(lit.)
3.1 Vapour pressure
4.95E-21mmHg at 25°C
3.1 Precise Quality
218.04000
3.1 PSA
141.28000
3.1 logP
-4.82780
3. Safety and Handling
4.1 Risk Statements
S24/25
4.1 Safety Statements
24/25
4.1 RIDADR
50kgs
4.1 WGK Germany
1
4.1 RTECS
LZ5235000
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: 218.14g/mol
  • Molecular Formula: C29H42N8O9
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 218.04024697
  • Monoisotopic Mass: 218.04024697
  • Complexity: 176
  • Rotatable Bond Count: 5
  • Hydrogen Bond Donor Count: 5
  • Hydrogen Bond Acceptor Count: 7
  • Topological Polar Surface Area: 141
  • Heavy Atom Count: 14
  • Defined Atom Stereocenter Count: 4
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 2
  • CACTVS Substructure Key Fingerprint: AAADccBgOCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIACAAAAgAIAACQCAIAAAAAAAAAAAFAAAABEBYAAAAAQAAFIAABAAHKbARAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
7. Realated Product Infomation