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
-
870237-67-5
Thieno[2,3-c]pyridine-2-carboxamide, 4-(3-nitrophenyl)-
-
858643-37-5
Thieno[2,3-b]pyridine-2-carboxamide,3-amino-4-(3-nitrophenyl)-6-phenyl-
-
858643-25-1
Thieno[2,3-b]pyridine-2-carboxamide,3-amino-6-(3-nitrophenyl)-4-phenyl-
-
874388-92-8
Thieno[2,3-b]pyridine-2-carboxamide,3-amino-4,6-dimethyl-5-(4-nitrophenyl)-
-
858643-45-5
Thieno[2,3-b]pyridine-2-carboxamide,3-amino-6-(2-hydroxyphenyl)-4-(3-nitrophenyl)-
-
858643-43-3
Thieno[2,3-b]pyridine-2-carboxamide,3-amino-6-(2-methoxyphenyl)-4-(3-nitrophenyl)-
-
874384-63-1
Thieno[2,3-b]pyridine-2-carboxamide,3-amino-4,6-dimethyl-5-[(4-nitrophenyl)methyl]-