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T6695823 structure
T6695823 structure

T6695823

Iupac Name:6,7-dimethoxy-1H-quinazolin-4-one
CAS No.:13794-72-4
Molecular Weight:206.201
1. Names and Identifiers
1.1 Name
T6695823
1.2 Synonyms

2-{[(1-methyl-1h-pyrazol-4-yl)methyl](propan-2-yl)amino}-1-(4-phenylmethanesulfonylpiperazin-1-yl)ethan-1-one MCULE-1251462936 MOLPORT-009-089-507 Z740012464 ZINC58018064

1.3 CAS No.
13794-72-4
1.4 CID
1501878
1.5 Molecular Formula
C20H20N4O2S (isomer)
1.6 Inchi
InChI=1S/C10H10N2O3/c1-14-8-3-6-7(4-9(8)15-2)11-5-12-10(6)13/h3-5H,1-2H3,(H,11,12,13)
1.7 InChkey
DMSRMHGCZUXCMJ-UHFFFAOYSA-N
1.8 Canonical Smiles
COC1=C(C=C2C(=C1)C(=O)N=CN2)OC
1.9 Isomers Smiles
COC1=C(C=C2C(=C1)C(=O)N=CN2)OC
2. Properties
3.1 Melting point
309-311℃
3.1 Refractive index
1.601
3.1 Precise Quality
206.06900
3.1 PSA
64.21000
3.1 logP
0.94030
3. Safety and Handling
4.1 Risk Statements
R20/21/22;R36/37/38
4.1 Safety Statements
S26;S37/39
4.1 Hazard Class
IRRITANT
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

P321 Specific treatment (see ... on this label).

P330 Rinse mouth.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:206.201g/mol
  • Molecular Formula:C20H20N4O2S
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:206.06914219
  • Monoisotopic Mass:206.06914219
  • Complexity:280
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:59.9
  • Heavy Atom Count:15
  • 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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