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Bicyclo[4.1.0]heptan-3-one,4,7,7-trimethyl-2-(3-methyl-2-buten-1-yl)- structure
Bicyclo[4.1.0]heptan-3-one,4,7,7-trimethyl-2-(3-methyl-2-buten-1-yl)- structure

Bicyclo[4.1.0]heptan-3-one,4,7,7-trimethyl-2-(3-methyl-2-buten-1-yl)-

Iupac Name:4-hydroxy-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-2-(trideuteriomethyl)-1λ6,2-benzothiazine-3-carboxamide
CAS No.:942047-63-4
Molecular Weight:354.42
1. Names and Identifiers
1.1 Name
Bicyclo[4.1.0]heptan-3-one,4,7,7-trimethyl-2-(3-methyl-2-buten-1-yl)-
1.2 Synonyms

3,7,7-trimethyl-5-(3-methylbut-2-enyl)bicyclo[4.1.0]heptan-4-one 4,7,7-trimethyl-2- bicyclo[4.1.0]heptan-3-one 4,7,7-trimethyl-2-(3-methyl-2-butenyl)bicyclo[4.1.0]heptan-3-one 4,7,7-trimethyl-2-(3-methylbut-2-en-1-yl)bicyclo[4.1.0]heptan-3-one AC1L59XW Bicyclo[4.1.0]heptan-3-one,4,7,7-trimethyl-2-(3-methyl-2-butenyl)- (9CI) CTK5D9962 OR054076 Precarone

1.3 CAS No.
942047-63-4
1.4 CID
54682543
1.5 Inchi
InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)/i2D3
1.6 InChkey
ZRVUJXDFFKFLMG-BMSJAHLVSA-N
1.7 Canonical Smiles
CC1=CN=C(S1)NC(=O)C2=C(C3=CC=CC=C3S(=O)(=O)N2C)O
1.8 Isomers Smiles
[2H]C([2H])([2H])N1C(=C(C2=CC=CC=C2S1(=O)=O)O)C(=O)NC3=NC=C(S3)C
2. Properties
3.1 Density
g/cm3
3.2 Melting Point
249-251°C
3.3 Boiling Point
313.7°Cat760mmHg
3. Safety and Handling
4.1 Risk Statements
22
4.2 Transport
UN 2811 6.1/PG 3
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/…

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

P330 Rinse mouth.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:354.42g/mol
  • Molecular Formula:
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:354.05357849
  • Monoisotopic Mass:354.05357849
  • Complexity:628
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:136
  • Heavy Atom Count:23
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:3
  • Covalently-Bonded Unit Count:1
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