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Carbamic acid,(1-ethyl-4-piperidinyl)-, ethyl ester (9CI) structure
Carbamic acid,(1-ethyl-4-piperidinyl)-, ethyl ester (9CI) structure

Carbamic acid,(1-ethyl-4-piperidinyl)-, ethyl ester (9CI)

Iupac Name:2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-4-isothiocyanatobenzoate
CAS No.:80724-20-5
Molecular Weight:443.521
1. Names and Identifiers
1.1 Name
Carbamic acid,(1-ethyl-4-piperidinyl)-, ethyl ester (9CI)
1.2 Synonyms

AC1LOR2U AK458291 AKOS003365385 carbamic acid, (1-ethyl-4-piperidinyl)-, ethyl ester (9ci) carbamic acid,n-(1-ethyl-4-piperidinyl)-,ethyl ester CTK9A2360 ethoxy-n-(1-ethyl(4-piperidyl))carboxamide ethyl (1-ethylpiperidin-4-yl)carbamate ethyl n-(1-ethylpiperidin-4-yl)carbamate HMS1597E08 KB-296073 MCULE-1790583810 MOLPORT-001-628-492 sr-01000291468 SR-01000291468-1 ST50833912 STK461905 ZINC4749899

1.3 CAS No.
80724-20-5
1.4 CID
4123009
1.5 Molecular Formula
C10H20N2O2 (isomer)
1.6 Inchi
InChI=1S/C25H21N3O3S/c1-27(2)16-6-9-19-22(12-16)31-23-13-17(28(3)4)7-10-20(23)24(19)21-11-15(26-14-32)5-8-18(21)25(29)30/h5-13H,1-4H3
1.7 InChkey
OBYNJKLOYWCXEP-UHFFFAOYSA-N
1.8 Canonical Smiles
CN(C)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](C)C)C=C3O2)C4=C(C=CC(=C4)N=C=S)C(=O)[O-]
1.9 Isomers Smiles
CN(C)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](C)C)C=C3O2)C4=C(C=CC(=C4)N=C=S)C(=O)[O-]
2. 3D Conformer
3. Properties
3.1 Refractive Index
1.6740 (estimate)
3.2 Flash Point
404.6 °C at 760 mmHg
4. Safety and Handling
4.1 Risk Statements
52/53
5. Computational chemical data
  • Molecular Weight:443.521g/mol
  • Molecular Formula:C10H20N2O2
  • Compound Is Canonicalized:True
  • Exact Mass:443.13
  • Monoisotopic Mass:443.13
  • Complexity:904
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:100A^2
  • Heavy Atom Count:32
  • 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: AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAAwYIEAAAAAAACBQAAAHgQAAAAADAyBmAQyzoMABACs AyTyTACCCAAlIgAIiAEebNgMJjLEtZuGOSjmwBlI6YeY2fOeiAAAQgAYAAAQAACEADAAAAAAAAAA AA==
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