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Home> Hot Product Listed T   > T6744500
33069-62-4 structure

T6744500

CAS No.:33069-62-4
Molecular Weight:858.949
Molecular Formula:C20H31N3O3S (isomer)
Names and Identifiers
Synonyms

2-methyl-n-{[6-(2-phenoxyethoxy)pyridin-3-yl]methyl}propanamide MCULE-1822930284 MOLPORT-009-087-753 Z737846330 ZINC55567389

Inchi
InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31?,32-,33+,35?,36?,37+,38?,40?,45+,46-,47+/m0/s1/i8D,12D,13D,18D,19D
InChkey
RCINICONZNJXQF-HLPYKUKBSA-N
Canonical Smiles
CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C
Isomers Smiles
CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C
[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=
CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C
Properties
Melting Point
213-216℃
Refractive Index
-49 ° (C=1, MeOH)
Safety and Handling
Risk Statements
R40;R41
Safety Statements
S26;S36/37/39;S45
HazardClass
6.1(b)
PackingGroup
III
Transport
1544
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 33069-62-4 EC: T6744500 ·ECHA C&L Inventory for CAS: CAS: 33069-62-4 EC: T6744500
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Skin sensitization, Category 1

Serious eye damage, Category 1

Specific target organ toxicity \u2013 single exposure, Category 3

Reproductive toxicity, Category 2

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H315 Causes skin irritation

H317 May cause an allergic skin reaction

H318 Causes serious eye damage

H335 May cause respiratory irritation

H361 Suspected of damaging fertility or the unborn child

H413 May cause long lasting harmful effects to aquatic life

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

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

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

P271 Use only outdoors or in a well-ventilated area.

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

P273 Avoid release to the environment.

Response

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

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

P332+P313 If skin irritation occurs: Get medical advice/attention.

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

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

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P310 Immediately call a POISON CENTER/doctor/\u2026

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

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:858.949g/mol
  • Molecular Formula:C20H31N3O3S
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.5
  • Exact Mass:858.362
  • Monoisotopic Mass:858.362
  • Complexity:1790
  • Rotatable Bond Count:14
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:14
  • Topological Polar Surface Area:221A^2
  • Heavy Atom Count:62
  • Defined Atom Stereocenter Count:6
  • Undefined Atom Stereocenter Count:5
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:5
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB+PAAAAAAAAAAAAAAAAABIAAAAAAAwYMGCAAAaIACBUAAAHgAQCAAAD3zhmAYyCILABgCI AqHSGAKCAAAkAAAIiIFIDMgLNj6AtR2GcQhn9gGbqYfa7PzPgAAAAAAAAABCAAYQADCAAAAAAAAA AA==
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