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NUPJIGQFXCQJBK-OAHLLOKOSA-N structure
NUPJIGQFXCQJBK-OAHLLOKOSA-N structure

NUPJIGQFXCQJBK-OAHLLOKOSA-N

Iupac Name:5-[2-[1-(5,6-dimethylhept-3-en-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CAS No.:54573-75-0
Molecular Weight:412.658
1. Names and Identifiers
1.1 Name
NUPJIGQFXCQJBK-OAHLLOKOSA-N
1.2 Synonyms

Imazamox Impurity 1 ((R)-Imazamox) NUPJIGQFXCQJBK-OAHLLOKOSA-N

1.3 CAS No.
54573-75-0
1.4 CID
4479094
1.5 Molecular Formula
C29H40BrNO3 (isomer)
1.6 Inchi
InChI=1S/C28H44O2/c1-18(2)19(3)9-10-20(4)25-13-14-26-22(8-7-15-28(25,26)6)11-12-23-16-24(29)17-27(30)21(23)5/h9-12,18-20,24-27,29-30H,5,7-8,13-17H2,1-4,6H3
1.7 InChkey
HKXBNHCUPKIYDM-UHFFFAOYSA-N
1.8 Canonical Smiles
CC(C)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C
1.9 Isomers Smiles
CC(C)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C
2. Properties
3.1 Melting Point
138-140°C
3.2 Refractive Index
1.541
3. Safety and Handling
4.1 Risk Statements
28
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H300 Fatal 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/\u2026

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:412.658g/mol
  • Molecular Formula:C29H40BrNO3
  • Compound Is Canonicalized:True
  • XLogP3-AA:6.3
  • Exact Mass:412.334130642
  • Monoisotopic Mass:412.334130642
  • Complexity:712
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:40.5
  • Heavy Atom Count:30
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:7
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:3
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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