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Home> Encyclopedia >   /  Blood System Agents  /  Pharmaceutical Intermediates  /  Pharmaceutical  /  Cardiovascular Agents  /  Organic Intermediate
MOLPORT-009-761-156 structure
MOLPORT-009-761-156 structure

MOLPORT-009-761-156

Iupac Name:propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CAS No.:49562-28-9
Molecular Weight:360.83134
1. Names and Identifiers
1.1 Name
MOLPORT-009-761-156
1.2 Synonyms

3-[(2-methoxyethyl)amino]-4-(morpholin-4-yl)cyclobut-3-ene-1,2-dione AKOS005758994 BG00609044 MCULE-9412635272 STL159229 ZINC101690795

1.3 CAS No.
49562-28-9
1.4 CID
3339
1.5 Molecular Formula
C22H22Cl2N4O (isomer)
1.6 Inchi
InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3
1.7 InChkey
YMTINGFKWWXKFG-UHFFFAOYSA-N
1.8 Canonical Smiles
CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl
1.9 Isomers Smiles
CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl
2. Properties
3.1 Melting point
80-81°C
3.1 Refractive index
1.547
3.1 Vapour pressure
6.2X10-7 mm Hg at 25 °C (est)
3.1 Precise Quality
360.11300
3.1 PSA
52.60000
3.1 logP
4.68000
3. Safety and Handling
4.1 Risk Statements
R22
4.1 Safety Statements
S36
4.1 RIDADR
NONH for all modes of transport
4.1 WGK Germany
3
4.1 RTECS
UA2453400
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Specific target organ toxicity \u2013 repeated exposure, 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

Warning

Hazard statement(s)

H373 May cause damage to organs through prolonged or repeated exposure

H413 May cause long lasting harmful effects to aquatic life

Precautionary statement(s)
Prevention

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

P273 Avoid release to the environment.

Response

P314 Get medical advice/attention if you feel unwell.

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:360.83134g/mol
  • Molecular Formula:C22H22Cl2N4O
  • Compound Is Canonicalized:True
  • XLogP3-AA:5.2
  • Exact Mass:360.1128368
  • Monoisotopic Mass:360.1128368
  • Complexity:458
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:52.6
  • Heavy Atom Count:25
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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