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Home> Encyclopedia > Hot Product Listed 6   > 6-Oxa-9-azaspiro[4.5]decane-9-carboxylicacid, 1,1-dimethylethyl ester
160970-54-7 structure

6-Oxa-9-azaspiro[4.5]decane-9-carboxylicacid, 1,1-dimethylethyl ester

Iupac Name:1-(3-hydroxypropyl)-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carboxamide
CAS No.:160970-54-7
Molecular Weight:495.53
Molecular Formula:C9H8N2O (isomer)
Names and Identifiers
Synonyms

1,1-dimethylethyl 6-oxa-9-azaspiro[4.5]decane-9-carboxylate 6-oxa-9-azaspiro[4.5]decane-9-carboxylic acid 1,1-dimethylethyl ester 6-oxa-9-azaspiro[4.5]decane-9-carboxylic acid tert-butyl ester 9-boc-6-oxa-9-azaspiro[4.5]decane AC1LTTCC acm271245397 AK396627 AKOS027381942 B50620 CTK4F9110 DTXSID60363860 fch1623570 FT-0753460 HE051779 mfcd04038530 SCHEMBL714947 tert-butyl 10-oxa-7-azaspiro[4.5]decane-7-carboxylate tert-butyl 6-oxa-9-azaspiro[4.5]decane-9-carboxylate ZINC1436149 ZNLFHUVQLZVBKM-UHFFFAOYSA-N

Inchi
InChI=1S/C25H32F3N3O4/c1-17(30-8-12-34-21-5-2-3-6-22(21)35-16-25(26,27)28)13-18-14-19-7-10-31(9-4-11-32)23(19)20(15-18)24(29)33/h2-3,5-6,14-15,17,30,32H,4,7-13,16H2,1H3,(H2,29,33)
InChkey
PNCPYILNMDWPEY-UHFFFAOYSA-N
Canonical Smiles
CC(CC1=CC2=C(C(=C1)C(=O)N)N(CC2)CCCO)NCCOC3=CC=CC=C3OCC(F)(F)F
Isomers Smiles
C[C@H](CC1=CC2=C(C(=C1)C(=O)N)N(CC2)CCCO)NCCOC3=CC=CC=C3OCC(F)(F)F
Properties
Melting Point
Description
Refractive Index
1.552
Flash Point
218°C
Alpha
D25 -14.0° (c = 1.01 in methanol)
HS Code
29339900
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:495.53g/mol
  • Molecular Formula:C9H8N2O
  • Compound Is Canonicalized:True
  • Exact Mass:495.234
  • Monoisotopic Mass:495.234
  • Complexity:654
  • Rotatable Bond Count:13
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:9
  • Topological Polar Surface Area:97A^2
  • Heavy Atom Count:35
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB7OYAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgBQAAAHwAQCAAADCzhmBYyxoPABgCI AiVSUACCCAAlIAAIiIEOzMgPNjrE9ZuHearm0BHa6ceYyMCOCAACAAACQAAQAAQAAASAAAAAAAAA AA==
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