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4-(6-Chloro-2-methylsulfanyl-pyrimidin-4-yloxy)-piperidine-1-carboxylic acid tert-butyl ester structure
4-(6-Chloro-2-methylsulfanyl-pyrimidin-4-yloxy)-piperidine-1-carboxylic acid tert-butyl ester structure

4-(6-Chloro-2-methylsulfanyl-pyrimidin-4-yloxy)-piperidine-1-carboxylic acid tert-butyl ester

Iupac Name:(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid
CAS No.: 20283-92-5
Molecular Weight:360.31
Modify Date.: 2022-02-11 20:04
1. Names and Identifiers
1.1 Name
4-(6-Chloro-2-methylsulfanyl-pyrimidin-4-yloxy)-piperidine-1-carboxylic acid tert-butyl ester
1.2 CAS No.
20283-92-5
1.3 CID
5281792
1.4 Molecular Formula
C16H29ClN2O3 (isomer)
1.5 Inchi
InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1
1.6 InChkey
DOUMFZQKYFQNTF-WUTVXBCWSA-N
1.7 Canonical Smiles
C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O
1.8 Isomers Smiles
C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O
2. Properties
3.1 Melting point
171-175 °C(lit.)
3.1 Refractive index
1.713
3.1 Vapour pressure
2.92E-20mmHg at 25°C
3.1 Precise Quality
360.08500
3.1 PSA
144.52000
3.1 logP
1.76130
3. Safety and Handling
4.1 Risk Statements
25
4.1 Safety Statements
45
4.1 WGK Germany
3
4.1 RTECS
GD8990000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

H400 Very toxic to aquatic life

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

P273 Avoid release to the environment.

Response

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

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

P330 Rinse mouth.

P391 Collect spillage.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 360.31g/mol
  • Molecular Formula: C16H29ClN2O3
  • Compound Is Canonicalized: True
  • XLogP3-AA: 2.4
  • Exact Mass: 360.08451746
  • Monoisotopic Mass: 360.08451746
  • Complexity: 519
  • Rotatable Bond Count: 7
  • Hydrogen Bond Donor Count: 5
  • Hydrogen Bond Acceptor Count: 8
  • Topological Polar Surface Area: 145
  • Heavy Atom Count: 26
  • Defined Atom Stereocenter Count: 1
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 1
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADBSgmAIwDoAABgCIAiDSCAICAAAgIAAIiAFGiMgJJjKCMRaCcAEkwBELuYeI6LyOIAABAAAAQABAAAIAAACAAAAAAAAAAA==
6. Question & Answer
8. Realated Product Infomation