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Home> Hot Product Listed Z   > ZINC28628522
139-05-9 structure

ZINC28628522

Iupac Name:sodium;N-cyclohexylsulfamate
CAS No.:139-05-9
Molecular Weight:201.22
Molecular Formula:C17H20CLN3O2S (isomer)
Names and Identifiers
Synonyms

2-(3-(benzylamino)propyl)isoindoline-1,3-dione n-(phthalimidopropyl)benzylamine SCHEMBL8541296

Inchi
InChI=1S/C6H13NO3S.Na/c8-11(9,10)7-6-4-2-1-3-5-6;/h6-7H,1-5H2,(H,8,9,10);/q;+1/p-1
InChkey
UDIPTWFVPPPURJ-UHFFFAOYSA-M
Canonical Smiles
C1CCC(CC1)NS(=O)(=O)[O-].[Na+]
Properties
Melting Point
>300 °C(lit.)
HS Code
29299000
Safety and Handling
Risk Statements
22
Safety Statements
36/37-24/25
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 139-05-9 EC: ZINC28628522 ·ECHA C&L Inventory for CAS: CAS: 139-05-9 EC: ZINC28628522
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:201.22g/mol
  • Molecular Formula:C17H20CLN3O2S
  • Compound Is Canonicalized:True
  • Exact Mass:201.044
  • Monoisotopic Mass:201.044
  • Complexity:205
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:77.6A^2
  • Heavy Atom Count:12
  • 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:2
  • CACTVS Substructure Key Fingerprint: AAADccBiMCBAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAHAAQQAAACCjBAAQAAABAAAAA AAAAADAAAAAAAAAAAIAAAAAAAAIAgAAAAAAAEAAAAAEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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