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AKOS004959991 structure
AKOS004959991 structure

AKOS004959991

Iupac Name:N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine
CAS No.:231277-92-2
Molecular Weight:581.057543
1. Names and Identifiers
1.1 Name
AKOS004959991
1.2 Synonyms

1-((4-bromobenzyl)thio)-4-(thiophen-2-ylmethyl)thieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4h)-one 1-[(4-bromobenzyl)thio]-4-(2-thienylmethyl)thieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4h)-one F3411-5983 MCULE-9674041048 MOLPORT-010-763-730 ZINC45924523

1.3 CAS No.
231277-92-2
1.4 CID
208908
1.5 Molecular Formula
C20H23N3O4 (isomer)
1.6 Inchi
InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)
1.7 InChkey
BCFGMOOMADDAQU-UHFFFAOYSA-N
1.8 Canonical Smiles
CS(=O)(=O)CCNCC1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4)OCC5=CC(=CC=C5)F)Cl
1.9 Isomers Smiles
CS(=O)(=O)CCNCC1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4)OCC5=CC(=CC=C5)F)Cl
2. Properties
3.1 Melting point
136-140°C
3.1 Refractive index
1.645
3.1 Vapour pressure
0mmHg at 25°C
3.1 Precise Quality
580.13500
3.1 PSA
114.73000
3.1 logP
7.68380
3. Safety and Handling
4.1 Risk Statements
S26-S36/37/39-S45-S24/25-S16
4.1 Safety Statements
R10:Flammable. R23/24/25:Toxic by inhalation, in contact with skin and if swallowed . R34:Causes burns. R36/37/38:Irritating to eyes, respiratory system and skin .
4.1 Packing Group
II
4.1 Hazard Class
6.1
4.1 RIDADR
UN 3275 6.1/PG 2
4.1 WGK Germany
3
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:581.057543g/mol
  • Molecular Formula:C20H23N3O4
  • Compound Is Canonicalized:True
  • XLogP3-AA:5.1
  • Exact Mass:580.1347324
  • Monoisotopic Mass:580.1347324
  • Complexity:898
  • Rotatable Bond Count:11
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:9
  • Topological Polar Surface Area:115
  • Heavy Atom Count:40
  • 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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