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Home> Hot Product Listed S   > SCHEMBL1771948
64485-93-4 structure

SCHEMBL1771948

Iupac Name:sodium;(6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CAS No.:64485-93-4
Molecular Weight:477.442
Molecular Formula:C12H12BRCL2N3O (isomer)
Names and Identifiers
Synonyms

6-(tert-butylamino)-4-(trifluoromethyl)quinolin-2(1h)-one

Inchi
InChI=1S/C16H17N5O7S2.Na/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8;/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26);/q;+1/p-1/b20-9-;/t10-,14-;/m1./s1
InChkey
AZZMGZXNTDTSME-JUZDKLSSSA-M
Canonical Smiles
CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C3=CSC(=N3)N)SC1)C(=O)[O-].[Na+]
Isomers Smiles
CC(=O)OCC1=C(N2[C@H]([C@H](C2=O)NC(=O)/C(=N\OC)/C3=CSC(=N3)N)SC1)C(=O)
[O-].[Na+]
Properties
Melting Point
162-163 °C(lit.)
Refractive Index
61 ° (C=1, H2O)
HS Code
29419000
Safety and Handling
Risk Statements
R42/43
Safety Statements
S22;S36;S37
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 64485-93-4 EC: SCHEMBL1771948 ·ECHA C&L Inventory for CAS: CAS: 64485-93-4 EC: SCHEMBL1771948
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:477.442g/mol
  • Molecular Formula:C12H12BRCL2N3O
  • Compound Is Canonicalized:True
  • Exact Mass:477.039
  • Monoisotopic Mass:477.039
  • Complexity:839
  • Rotatable Bond Count:8
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:12
  • Topological Polar Surface Area:230A^2
  • Heavy Atom Count:31
  • 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: AAADceB7uCBgAAAAAAAAAAAAAABYAWAAAAAgAAAAAAAQAAABgAAAHgQUAAAADCjl1gajmRPYFAis AwXyfAAA8KlhCjkACJW4IFiCZJgg5CEWEAAAFgKwISAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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