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Home> Hot Product Listed P   > Piperidine,1-[(2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl)methyl]-, hydrochloride (1:1)
24512-63-8 structure

Piperidine,1-[(2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl)methyl]-, hydrochloride (1:1)

Iupac Name:methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CAS No.:24512-63-8
Molecular Weight:388.36600
Molecular Formula:C12H17NO2 (isomer)
Names and Identifiers
Synonyms

ANC110 Piperidine,1-[(2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl)methyl]-, hydrochloride (9CI)

Inchi
InChI=1S/C17H24O10/c1-24-15(23)9-6-25-16(11-7(4-18)2-3-8(9)11)27-17-14(22)13(21)12(20)10(5-19)26-17/h2,6,8,10-14,16-22H,3-5H2,1H3/t8-,10-,11-,12-,13+,14-,16+,17+/m1/s1
InChkey
IBFYXTRXDNAPMM-BVTMAQQCSA-N
Canonical Smiles
COC(=O)C1=COC(C2C1CC=C2CO)OC3C(C(C(C(O3)CO)O)O)O
Isomers Smiles
COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H]
(O3)CO)O)O)O
Properties
Density
1.48
Melting Point
161-162ºC
Boiling Point
309.1°Cat760mmHg
Vapour
4.37E-18mmHg at 25°C
Refractive Index
1.597
Flash Point
121.8°C
HS Code
29389090
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
S26; S36/37/39
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

P321 Specific treatment (see ... on this label).

P330 Rinse mouth.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:388.36600g/mol
  • Molecular Formula:C12H17NO2
  • Compound Is Canonicalized:True
  • Exact Mass:388.137
  • Monoisotopic Mass:388.137
  • Complexity:617
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:5
  • Hydrogen Bond Acceptor Count:10
  • Topological Polar Surface Area:155A^2
  • Heavy Atom Count:27
  • Defined Atom Stereocenter Count:8
  • 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: AAADceB4PAAAAAAAAAAAAAAAAAAAAQAAAAAkQAAAAAAAAEAAAAAAGgAACAAADRSwgAMCCAAABgCI AiDSCAAACAAgIAAACAEAAEgRFBIAIQAiUAAFwAAPMIPIbAwOgAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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