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T6787245 structure
T6787245 structure

T6787245

Iupac Name:6,7-bis(2-methoxyethoxy)-1H-quinazolin-4-one
CAS No.:179688-29-0
Molecular Weight:294.307
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

5. Computational chemical data
  • Molecular Weight:294.307g/mol
  • Molecular Formula:C20H20FN3O2S
  • 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
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