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Home> Hot Product Listed N   > Nsc55561
104010-37-9 structure

Nsc55561

Iupac Name:sodium;(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(furan-2-carbonylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CAS No.:104010-37-9
Molecular Weight:545.535
Molecular Formula:C12H7NO3 (isomer)
Names and Identifiers
Synonyms

Inosamine (D)

Inchi
InChI=1S/C19H17N5O7S3.Na/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10;/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28);/q;+1/p-1/b23-11-;/t12-,16-;/m1./s1
InChkey
RFLHUYUQCKHUKS-JUODUXDSSA-M
Canonical Smiles
CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)CSC(=O)C4=CC=CO4)C(=O)[O-].[Na+]
Isomers Smiles
CO/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)CSC(=O)C4=CC=
CO4)C(=O)O
Properties
Density
1.37
Boiling Point
287°Cat760mmHg
Flash Point
282°C
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 104010-37-9 EC: Nsc55561 ·ECHA C&L Inventory for CAS: CAS: 104010-37-9 EC: Nsc55561
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin sensitization, Category 1

Respiratory sensitization, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H317 May cause an allergic skin reaction

H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled

Precautionary statement(s)
Prevention

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P272 Contaminated work clothing should not be allowed out of the workplace.

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

P284 [In case of inadequate ventilation] wear respiratory protection.

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

P333+P313 If skin irritation or rash occurs: Get medical advice/attention.

P321 Specific treatment (see ... on this label).

P362+P364 Take off contaminated clothing and wash it before reuse.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P342+P311 If experiencing respiratory symptoms: Call a POISON CENTER/doctor/...

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:545.535g/mol
  • Molecular Formula:C12H7NO3
  • Compound Is Canonicalized:True
  • Exact Mass:545.011
  • Monoisotopic Mass:545.011
  • Complexity:952
  • Rotatable Bond Count:9
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:13
  • Topological Polar Surface Area:259A^2
  • Heavy Atom Count:35
  • Defined Atom Stereocenter Count:2
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADceB7uCBgAAAAAAAAAAAAAABYAWJAAAAgAAAAAAAQAAAB4AAAHgQUAAAADCzl1gaznZPYFEis A63y/AIC+KllKjkIiJX+KNiOZrqk9T+WGSCk1hO4qaaIBgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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