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Home> Encyclopedia >   /  Pharmaceutical Intermediates  /  Organic Intermediate  /  Custom Manufacturing  /  Organic Intermediates  /  Basic Organic Chemicals
ZINC49420975 structure
ZINC49420975 structure

ZINC49420975

Iupac Name:8-bromo-2,4-dichloroquinazoline
CAS No.:331647-05-3
Molecular Weight:277.9328
1. Names and Identifiers
1.1 Name
ZINC49420975
1.2 Synonyms

AKOS021790608 ethyl 2-(4-(3-chlorophenyl)-1,1-dioxido-3-oxo-3,4-dihydro-2h-pyrido[2,3-e][1,2,4]thiadiazin-2-yl)acetate ethyl 2-[4-(3-chlorophenyl)-1,1,3-trioxo-3,4-dihydro-1lambda~6~-pyrido[2,3-e][1,2,4]thiadiazin-2(1h)-yl]acetate F3407-0341 MCULE-9507653695 MOLPORT-009-718-873 VU0626035-1

1.3 CAS No.
331647-05-3
1.4 CID
13785874
1.5 Molecular Formula
C18H23NO4 (isomer)
1.6 Inchi
InChI=1S/C8H3BrCl2N2/c9-5-3-1-2-4-6(5)12-8(11)13-7(4)10/h1-3H
1.7 InChkey
BHXJPWCPEFXWMH-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC2=C(C(=C1)Br)N=C(N=C2Cl)Cl
1.9 Isomers Smiles
C1=CC2=C(C(=C1)Br)N=C(N=C2Cl)Cl
2. Properties
3.1 Melting point
143-145°C
3.1 Refractive index
1.696
3.1 Precise Quality
275.88600
3.1 PSA
25.78000
3.1 logP
3.69910
3. Safety and Handling
4.1 Hazard Class
IRRITANT
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

5. Computational chemical data
  • Molecular Weight:277.9328g/mol
  • Molecular Formula:C18H23NO4
  • Compound Is Canonicalized:True
  • XLogP3-AA:4.2
  • Exact Mass:275.88567
  • Monoisotopic Mass:275.88567
  • Complexity:193
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:25.8
  • Heavy Atom Count:13
  • 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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8-Bromo-2,4-dichloroquinazoline
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