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Home> Hot Product Listed M   > MOLPORT-001-794-858
83-49-8 structure

MOLPORT-001-794-858

Iupac Name:4-(3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid
CAS No.:83-49-8
Molecular Weight:392.58
Molecular Formula:C19H20CLN3O5 (isomer)
Names and Identifiers
Synonyms

3-(piperidine-3-carbonyl)pyridine AC1Q5FQS AK106718 AKOS006346056 AMBCB4005893 piperidin-3-yl(pyridin-3-yl)methanone piperidin-3-yl-pyridin-3-yl-methanone dihydrochloride SCHEMBL7241178 Y-5672

Inchi
InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)
InChkey
DGABKXLVXPYZII-UHFFFAOYSA-N
Canonical Smiles
CC(CCC(=O)O)C1CCC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C
Properties
Melting Point
200-201℃
Refractive Index
1.543
Alpha
D20 +8° (alc)
HS Code
29181990
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
26-36/37/39-22
PackingGroup
II
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 83-49-8 EC: MOLPORT-001-794-858 ·ECHA C&L Inventory for CAS: CAS: 83-49-8 EC: MOLPORT-001-794-858
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

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:392.58g/mol
  • Molecular Formula:C19H20CLN3O5
  • Compound Is Canonicalized:True
  • Exact Mass:392.293
  • Monoisotopic Mass:392.293
  • Complexity:605
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:77.8A^2
  • Heavy Atom Count:28
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:10
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGgAACAAADxSggAICCAAAAgAI AACQCAAAAAAAAAAAAAEAAAAAEBIAAAAAQAAEAAAAAAHIyPCPgAAAAAAAAADAAAYAADAAAQAACAAA AA==
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