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Home> Hot Product Listed Z   > ZINC20586152
551-16-6 structure

ZINC20586152

Iupac Name:(2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CAS No.:551-16-6
Molecular Weight:216.255
Molecular Formula:C12H16O (isomer)
Names and Identifiers
Synonyms

1-(2-fluorophenyl)-1,3-benzodiazol-2-amine 1-(2-fluorophenyl)-1h-1,3-benzodiazol-2-amine AKOS005892665 EN300-91430 MCULE-8860489721 MOLPORT-005-268-294 NE29999 Z1263529527

Inchi
InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1
InChkey
NGHVIOIJCVXTGV-ALEPSDHESA-N
Canonical Smiles
CC1(C(N2C(S1)C(C2=O)N)C(=O)O)C
Isomers Smiles
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N)C(=O)O)C
Properties
Melting Point
197-203℃
Refractive Index
1.656
Alpha
276.3 º (C=1.2, 0.1N HCL 22 ºC)
HS Code
29349990
Safety and Handling
Risk Statements
R42/43
Safety Statements
S24;S37;S45
Transport
25kgs
Reach Info
This substance has been officially registered by enterprises.
ECHA (EU chemicals Management Agency) published the completed registration file as follows:
Completed registration file:
Registered as ubmitted Total tonnage band  
FULL JOINT 1000_10000 view >
INTERMEDIATE INDIVIDUAL INTERMEDIATE_USE_ONLY view >
Registered companies:
Registrant / Supplier details Latest dossier received
ANTIBIOTICOS DE LEON S.L. 2010
CHEMICAL INSPECTION & REGULATION SERVICE LIMITED 2012
DSM Sinochem Pharmaceuticals Netherlands B.V. 2010
more >
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:216.255g/mol
  • Molecular Formula:C12H16O
  • Compound Is Canonicalized:True
  • XLogP3-AA:_2.1
  • Exact Mass:216.057
  • Monoisotopic Mass:216.057
  • Complexity:318
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:109A^2
  • Heavy Atom Count:14
  • Defined Atom Stereocenter Count:3
  • 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: AAADccBzMABAAAAAAAAAAAAAAABYAWAAAAAAAAAABYAAAAAAAAAAHgQQCAAADCjFwASCCANAAggI AAGQGAAAAABAABAAAIGIAAACQBggACAUQAAEFgCwAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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