Z742771760

CAS No.：9041-08-1

Molecular Weight：558.860283

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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

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4. Computational chemical data

Molecular Weight：558.860283g/mol
Molecular Formula：C_₁₆H_₁₄ClNO_₃
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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