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Home> Encyclopedia >   /  Pharmaceutical  /  Pharmaceutical Intermediates  /  Cardiovascular Agents  /  Others  /  Organic Intermediate
Z742771760 structure
Z742771760 structure

Z742771760

CAS No.:9041-08-1
Molecular Weight:558.860283
1. Names and Identifiers
1.1 Name
Z742771760
1.2 Synonyms

(4-oxo-3,4-dihydroquinazolin-2-yl)methyl 2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate MCULE-3042525464 MOLPORT-019-664-517 ZINC65623511

1.3 CAS No.
9041-08-1
1.4 Molecular Formula
C16H14ClNO3 (isomer)
1.5 Inchi
InChI=1S/C24H25ClFN5O3.2ClH/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16;;/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29);2*1H
1.7 Canonical Smiles
O=S([O-])(=O)OC[C@@H]1C(O[C@@H]2C(OS(=O)(=O)[O-])[C@@H](O)C(O)C(C(=O)[O-])O2)[C@H](O)C(NS(=O)(=O)[O-])C(O)O1
2. Safety and Handling
2.1 Risk Statements
R36/37/38
2.1 Safety Statements
S22;S24;S26;S36/37
2.1 RIDADR
NONH for all modes of transport
2.1 WGK Germany
2
2.1 RTECS
MI0850000
3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

4. Computational chemical data
  • Molecular Weight:558.860283g/mol
  • Molecular Formula:C16H14ClNO3
  • Exact Mass:557.116351
  • Monoisotopic Mass:557.116351
  • Complexity:671
  • Rotatable Bond Count:9
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:88.6
  • Heavy Atom Count:36
  • 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:3
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