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T6771532 structure
T6771532 structure

T6771532

Iupac Name:aluminum;potassium;disulfate;dodecahydrate
CAS No.: 7784-24-9
Molecular Weight:474.39
Modify Date.: 2022-03-11 01:05
1. Names and Identifiers
1.1 Name
T6771532
1.2 Synonyms

3-({4-butyl-5-oxo-4h,5h-[1,2,4]triazolo[4,3-a]quinazolin-1-yl}sulfanyl)-n-(4-cyanophenyl)propanamide MCULE-6893085970 MOLPORT-009-165-508 Z247062444

1.3 CAS No.
7784-24-9
1.4 CID
62667
1.5 Molecular Formula
C13H21N3O2S (isomer)
1.6 Inchi
InChI=1S/Al.K.2H2O4S.12H2O/c;;2*1-5(2,3)4;;;;;;;;;;;;/h;;2*(H2,1,2,3,4);12*1H2/q+3;+1;;;;;;;;;;;;;;/p-4
1.7 InChkey
GNHOJBNSNUXZQA-UHFFFAOYSA-J
1.8 Canonical Smiles
O.O.O.O.O.O.O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Al+3].[K+]
1.9 Isomers Smiles
O.O.O.O.O.O.O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Al+3].[K+]
2. Properties
3.1 Melting point
92 °C(lit.)
3.1 Precise Quality
476.99900
3.1 PSA
288.04000
3.1 logP
-0.94850
3. Safety and Handling
4.1 Risk Statements
36/38-22-36/37/38-21/22
4.1 Safety Statements
22-24/25-37/39-26-36-20-13-2
4.1 RIDADR
25 kg, 1m
4.1 WGK Germany
3
4.1 RTECS
WS5690000
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: 474.39g/mol
  • Molecular Formula: C13H21N3O2S
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 473.9754804
  • Monoisotopic Mass: 473.9754804
  • Complexity: 62.2
  • Rotatable Bond Count: 0
  • Hydrogen Bond Donor Count: 12
  • Hydrogen Bond Acceptor Count: 20
  • Topological Polar Surface Area: 189
  • Heavy Atom Count: 24
  • 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: 16
  • CACTVS Substructure Key Fingerprint: AAADceAAPgBgQBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAADAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==