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2-(2-Nitroanilino)-1,3-thiazole-4-carboxylic acid structure
2-(2-Nitroanilino)-1,3-thiazole-4-carboxylic acid structure

2-(2-Nitroanilino)-1,3-thiazole-4-carboxylic acid

CAS No.:3093-35-4
Molecular Weight:454.963
1. Names and Identifiers
1.1 Name
2-(2-Nitroanilino)-1,3-thiazole-4-carboxylic acid
1.2 Synonyms

2-(2-Nitrophenylamino)-thiazole-4-carboxylic acid 2197052-98-3 ZINC604941575

1.3 CAS No.
3093-35-4
1.4 CID
443943
1.5 Molecular Formula
C18H35NO3 (isomer)
1.6 Inchi
InChI=1S/C24H32ClFO5/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,26)17(28)11-22(16,4)24(19,31-20)18(29)12-25/h9,15-17,19,28H,5-8,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1
1.7 InChkey
MUQNGPZZQDCDFT-JNQJZLCISA-N
1.8 Canonical Smiles
CC1(OC2CC3C4CCC5=CC(=O)CCC5(C4(C(CC3(C2(O1)C(=O)CCl)C)O)F)C)C
1.9 Isomers Smiles
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3C[C@@H]5[C@]4(OC(O5)(C)C)C(=O)CCl)C)O)F
2. 3D Conformer
3. Properties
3.1 Melting Point
264-265° (dec)
3.2 Refractive Index
1.566
4. Safety and Handling
4.1 Risk Statements
R63
4.2 Safety Statements
S36
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Reproductive toxicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H361 Suspected of damaging fertility or the unborn child

Precautionary statement(s)
Prevention

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:454.963g/mol
  • Molecular Formula:C18H35NO3
  • Compound Is Canonicalized:True
  • XLogP3-AA:3.6
  • Exact Mass:454.192
  • Monoisotopic Mass:454.192
  • Complexity:887
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:72.8A^2
  • Heavy Atom Count:31
  • Defined Atom Stereocenter Count:8
  • 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: AAADcfB4OQAEAAAAAAAAAAAAAAAAAaIAAAAwYIAAAAASAGDAAAAAGwIACAAAD1eggEICCAAABgCI AqBSAAIAAAAgAAAACAFAAkhREBYBAQQiQAAEoAAOAQPI7PzPgAAAAAAAAADAAAYAADAAAYAADCAA AA==
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