3D Mol Similar

T6787245

Iupac Name：6,7-bis(2-methoxyethoxy)-1H-quinazolin-4-one

CAS No.：179688-29-0

Molecular Weight：294.307

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1. Names and Identifiers

1.1 Name: T6787245
1.2 Synonyms: 1-(4-fluorophenyl)-n-{[3-(4-nitrophenyl)-1h-1,2,4-triazol-1-yl]methyl}cyclobutan-1-amine MCULE-3276467081 MOLPORT-009-358-449 Z994859344 ZINC58209009

1.3 CAS No.: 179688-29-0

1.4 CID: 2809007

1.5 Molecular Formula: C₂₀H₂₀FN₃O₂S (isomer)

1.6 Inchi: InChI=1S/C14H18N2O5/c1-18-3-5-20-12-7-10-11(15-9-16-14(10)17)8-13(12)21-6-4-19-2/h7-9H,3-6H2,1-2H3,(H,15,16,17)

1.7 InChkey: PMQWTUWLIGJTQD-UHFFFAOYSA-N

1.8 Canonical Smiles: COCCOC1=C(C=C2C(=C1)C(=O)N=CN2)OCCOC

1.9 Isomers Smiles: COCCOC1=C(C=C2C(=C1)C(=O)N=CN2)OCCOC

2. Properties

3.1 Melting point: 185-189 oC

3.1 Refractive index: 1.552

3.1 Vapour pressure: 6.3E-09mmHg at 25°C

3.1 Precise Quality: 294.12200

3.1 PSA: 82.67000

3.1 logP: 0.97350

3. Safety and Handling

4.1 RIDADR: NONH for all modes of transport

4.1 WGK Germany: 3

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H302 Harmful if swallowed
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth.
Storage	none
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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5. Computational chemical data

Molecular Weight：294.307g/mol
Molecular Formula：C_₂₀H_₂₀FN_₃O_₂S
Compound Is Canonicalized：True
XLogP3-AA：0.4
Exact Mass：294.12157168
Monoisotopic Mass：294.12157168
Complexity：363
Rotatable Bond Count：8
Hydrogen Bond Donor Count：1
Hydrogen Bond Acceptor Count：5
Topological Polar Surface Area：78.4
Heavy Atom Count：21
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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6,7-Bis-(2-methoxyethoxy)-4(3H)-quinazolinone CAS No.： 179688-29-0

Purity:99%Packing: 200kg/bag FOB
Price: 1 USD/gram
Time: 2022/05/27

Inquire