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Home> Encyclopedia >   /  Antibiotic and antimicrobial agents  /  Pharmaceutical Intermediates  /  Pharmaceutical  /  Organic Intermediate  /  Pharmaceuticals and Biochemicals
Bizine Dihydrochloride structure
Bizine Dihydrochloride structure

Bizine Dihydrochloride

Iupac Name:(2S,5'R)-7-chloro-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CAS No.:126-07-8
Molecular Weight:352.77
1. Names and Identifiers
1.1 Name
Bizine Dihydrochloride
1.2 CAS No.
126-07-8
1.3 CID
441140
1.4 Molecular Formula
C18H24O5 (isomer)
1.5 Inchi
InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3/t8-,17+/m1/s1
1.6 InChkey
DDUHZTYCFQRHIY-RBHXEPJQSA-N
1.7 Canonical Smiles
CC1CC(=O)C=C(C12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)OC
1.8 Isomers Smiles
C[C@@H]1CC(=O)C=C([C@]12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)OC
2. Properties
3.1 Melting point
218-220 °C(lit.)
3.1 Refractive index
1.4429 (estimate)
3.1 Vapour pressure
3.11E-11mmHg at 25°C
3.1 Precise Quality
352.07100
3.1 PSA
71.06000
3.1 logP
2.81030
3. Safety and Handling
4.1 Symbol
GHS07;GHS08;
4.1 Signal Word
DANGER
4.1 Risk Statements
60-61-40-43-45
4.1 Safety Statements
53-22-36/37/39-45
4.1 Hazard Declaration
H317; H351; H360
4.1 RIDADR
UN 1648 3 / PGII
4.1 Caution Statement
P201-P280-P308 + P313
4.1 WGK Germany
3
4.1 RTECS
WG9800000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin sensitization, Category 1

Carcinogenicity, Category 2

Reproductive toxicity, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H317 May cause an allergic skin reaction

H351 Suspected of causing cancer

H360 May damage fertility or the unborn child

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.

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

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.

P308+P313 IF exposed or concerned: Get medical advice/ attention.

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:352.77g/mol
  • Molecular Formula:C18H24O5
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:352.0713660
  • Monoisotopic Mass:352.0713660
  • Complexity:575
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:71.1
  • Heavy Atom Count:24
  • Defined Atom Stereocenter Count:2
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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