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Home> Hot Product Listed 4   > 4-(5,5-BIS-HYDROXYMETHYL-4-OXO-4,5-DIHYDRO-THIAZOL-2-YLAMINO)-BENZOIC ACID
73151-29-8 structure

4-(5,5-BIS-HYDROXYMETHYL-4-OXO-4,5-DIHYDRO-THIAZOL-2-YLAMINO)-BENZOIC ACID

Iupac Name:1-[2-(2,4-dichlorophenyl)-2-[(4-phenylsulfanylphenyl)methoxy]ethyl]imidazole;nitric acid
CAS No.:73151-29-8
Molecular Weight:518.409
Molecular Formula:C6H14OS (isomer)
Names and Identifiers
Synonyms

3440AE 4-((5,5-bis(hydroxymethyl)-4-oxo-4,5-dihydrothiazol-2-yl)amino)benzoic acid 4-[[5,5-bis(hydroxymethyl)-4-oxo-1,3-thiazol-2-yl]amino]benzoic acid 4-{[(2e)-4-hydroxy-5,5-bis(hydroxymethyl)-1,3-thiazol-2(5h)-ylidene]amino}benzoic acid 4-{[5,5-bis(hydroxymethyl)-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]amino}benzoic acid AC1LF243 acm436088787 AK469072 AKOS000300203 AKOS005747705 BAS 03335205 CHEMBL1710718 CHEMDIV3_002982 DTXSID00353583 HMS1481H12 HMS2834J03 MLS001209521 MOLPORT-000-751-214 MOLPORT-001-990-895 RTR-041373 smr000518556 STK037281 STL147734 STOCK3S-04495 ZINC1850224

Inchi
InChI=1S/C24H20Cl2N2OS.HNO3/c25-19-8-11-22(23(26)14-19)24(15-28-13-12-27-17-28)29-16-18-6-9-21(10-7-18)30-20-4-2-1-3-5-20;2-1(3)4/h1-14,17,24H,15-16H2;(H,2,3,4)
InChkey
FJNRUWDGCVDXLU-UHFFFAOYSA-N
Canonical Smiles
C1=CC=C(C=C1)SC2=CC=C(C=C2)COC(CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl.[N+](=O)(O)[O-]
Properties
Melting Point
135-137°C
Refractive Index
1.632
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:518.409g/mol
  • Molecular Formula:C6H14OS
  • Compound Is Canonicalized:True
  • Exact Mass:517.063
  • Monoisotopic Mass:517.063
  • Complexity:524
  • Rotatable Bond Count:8
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:118A^2
  • Heavy Atom Count:34
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADceB7OABGAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAAAB1AAAHgYECAAADBbh2iY9kZcMVAih AjBnZQACgC0xH7AJyBgYOoiKbiKhuxmXMAAswAO4qCeQwKAOFAAAAACBAAAoAAAAAQIAAAAAAAAA AA==
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