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Home> Encyclopedia >   /  Pharmaceutical Intermediates  /  Pharmaceutical  /  Pharmaceuticals and Biochemicals  /  Organic Intermediate  /  Chemical Auxiliary Agent
Cyclopentane,1-ethyl-1-methyl- structure
Cyclopentane,1-ethyl-1-methyl- structure

Cyclopentane,1-ethyl-1-methyl-

Iupac Name:1-cyclohexyl-3-[4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)ethyl]phenyl]sulfonylurea
CAS No.:33342-05-1
Molecular Weight:527.636
1. Names and Identifiers
1.1 Name
Cyclopentane,1-ethyl-1-methyl-
1.2 Synonyms

1-ETHYL-1-METHYLCYCLOPENTANE 1-Methyl-1-ethylcyclopentane

1.3 CAS No.
33342-05-1
1.4 CID
91610
1.5 Molecular Formula
C40H56N6O7S (isomer)
1.6 Inchi
InChI=1S/C27H33N3O6S/c1-27(2)23-14-11-20(36-3)17-22(23)24(31)30(25(27)32)16-15-18-9-12-21(13-10-18)37(34,35)29-26(33)28-19-7-5-4-6-8-19/h9-14,17,19H,4-8,15-16H2,1-3H3,(H2,28,29,33)
1.7 InChkey
LLJFMFZYVVLQKT-UHFFFAOYSA-N
1.8 Canonical Smiles
CC1(C2=C(C=C(C=C2)OC)C(=O)N(C1=O)CCC3=CC=C(C=C3)S(=O)(=O)NC(=O)NC4CCCCC4)C
1.9 Isomers Smiles
CC1(C2=C(C=C(C=C2)OC)C(=O)N(C1=O)CCC3=CC=C(C=C3)S(=O)(=O)NC(=O)NC4CCCCC4)C
2. 3D Conformer
3. Properties
3.1 Density
1.71
3.2 Melting Point
179 °C
3.3 Refractive Index
1.624
3.4 Flash Point
276°C
4. Safety and Handling
4.1 Safety Statements
24/25
5. 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

6. Computational chemical data
  • Molecular Weight:527.636g/mol
  • Molecular Formula:C40H56N6O7S
  • Compound Is Canonicalized:True
  • Exact Mass:527.209
  • Monoisotopic Mass:527.209
  • Complexity:948
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:130A^2
  • Heavy Atom Count:37
  • Defined Atom Stereocenter Count:0
  • 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: AAADcfB7OABAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACxQAAAHgQQQAAADizB2AYzB4PABAKI AiFSEHDCCBAkIAAIiJkODMiMJjKEtRuEMShk1jOIqYe6y9CPsAABAAAQAABgAAIAACAAAAAAAAAA AA==
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