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Home> Hot Product Listed M   > MGROEWPATJKRCH-UHFFFAOYSA-N
79350-37-1 structure

MGROEWPATJKRCH-UHFFFAOYSA-N

Iupac Name:(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CAS No.:79350-37-1
Molecular Weight:453.45000
Molecular Formula:C8H17N3O (isomer)
Names and Identifiers
Synonyms

4'-fluoro-2'-(2-methoxyethoxy)acetophenone SCHEMBL3846283

Inchi
InChI=1S/C16H15N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27)/b20-9-/t10-,14-/m1/s1
InChkey
OKBVVJOGVLARMR-QSWIMTSFSA-N
Canonical Smiles
C=CC1=C(N2C(C(C2=O)NC(=O)C(=NOCC(=O)O)C3=CSC(=N3)N)SC1)C(=O)O
Isomers Smiles
C=CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N/OCC(=O)O)/C3=CSC(=N3)N)SC1)C(=
O)O
Properties
Melting Point
218-225°C
HS Code
2941905990
Safety and Handling
Risk Statements
R42/43
Safety Statements
S22-S36/37-S45
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 79350-37-1 EC: MGROEWPATJKRCH-UHFFFAOYSA-N ·ECHA C&L Inventory for CAS: CAS: 79350-37-1 EC: MGROEWPATJKRCH-UHFFFAOYSA-N
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin sensitization, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H317 May cause an allergic skin reaction

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.

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.

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:453.45000g/mol
  • Molecular Formula:C8H17N3O
  • Compound Is Canonicalized:True
  • XLogP3-AA:_0.7
  • Exact Mass:453.041
  • Monoisotopic Mass:453.041
  • Complexity:861
  • Rotatable Bond Count:8
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:12
  • Topological Polar Surface Area:238A^2
  • Heavy Atom Count:30
  • 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:1
  • CACTVS Substructure Key Fingerprint: AAADccB7uABgAAAAAAAAAAAAAABYAWAAAAAgAAAAAAAQAAABgAAAHgQUCAAADCjl1gahmRPYEgis AyXyfAIA8KlhCjkICJX4IFiLZJggxCEUEAAAFgKxkSAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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