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T6802105 structure
T6802105 structure

T6802105

Iupac Name:(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;dihydrochloride
CAS No.:60-93-5
Molecular Weight:397.34
1. Names and Identifiers
1.1 Name
T6802105
1.2 Synonyms

{1-[2-(2-methoxyphenoxy)ethyl]piperidin-4-yl}methanol AKOS010194590 MCULE-8472534139 MOLPORT-008-685-999 Z644307710 ZINC41381626

1.3 CAS No.
60-93-5
1.4 CID
91429
1.5 Molecular Formula
C19H21N3O2 (isomer)
1.6 Inchi
InChI=1S/C20H24N2O2.2ClH/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;;/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;2*1H/t13-,14-,19-,20+;;/m0../s1
1.7 InChkey
NNKXWRRDHYTHFP-HZQSTTLBSA-N
1.8 Canonical Smiles
COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O.Cl.Cl
1.9 Isomers Smiles
COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)O.Cl.Cl
2. Properties
3.1 Melting point
238-2400 °C
3.1 Precise Quality
396.13700
3.1 PSA
45.59000
3.1 logP
4.71510
3. Safety and Handling
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
26-36
4.1 Packing Group
III
4.1 Hazard Class
6.1(b)
4.1 RIDADR
1544
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin sensitization, Category 1A

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H317 May cause an allergic skin reaction

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P272 Contaminated work clothing should not be allowed out of the workplace.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P302+P352 IF ON SKIN: Wash with plenty of water/...

P333+P313 If skin irritation or rash occurs: Get medical advice/attention.

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

P362+P364 Take off contaminated clothing and wash it before reuse.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:397.34g/mol
  • Molecular Formula:C19H21N3O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:396.1371335
  • Monoisotopic Mass:396.1371335
  • Complexity:457
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:45.6
  • Heavy Atom Count:26
  • Defined Atom Stereocenter Count:4
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:3
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