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Home> Encyclopedia >   /  Pharmaceutical Intermediates  /  Others  /  Organic Intermediate
AKOS005217551 structure
AKOS005217551 structure

AKOS005217551

Iupac Name:(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CAS No.: 1310726-60-3
Molecular Weight:380.375
Modify Date.: 2022-02-13 02:53
1. Names and Identifiers
1.1 Name
AKOS005217551
1.2 Synonyms

4-(3-bromophenyl)-1,2-dimethyl-1h-imidazol-5-amine 4-(3-bromophenyl)-1,2-dimethylimidazole-5-ylamine AK525186 SBB084538 ZINC100761172

1.3 CAS No.
1310726-60-3
1.4 CID
58557659
1.5 Molecular Formula
C21H26N2O4 (isomer)
1.6 Inchi
InChI=1S/C17H19F3N6O/c1-2-10-7-25(16(27)24-9-17(18,19)20)8-11(10)13-5-22-14-6-23-15-12(26(13)14)3-4-21-15/h3-6,10-11,21H,2,7-9H2,1H3,(H,24,27)/t10-,11+/m1/s1
1.7 InChkey
WYQFJHHDOKWSHR-MNOVXSKESA-N
1.8 Canonical Smiles
CCC1CN(CC1C2=CN=C3N2C4=C(NC=C4)N=C3)C(=O)NCC(F)(F)F
1.9 Isomers Smiles
CC[C@@H]1CN(C[C@@H]1C2=CN=C3N2C4=C(NC=C4)N=C3)C(=O)NCC(F)(F)F
2. Properties
3.1 Melting point
16-19
3. 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

4. Computational chemical data
  • Molecular Weight: 380.375g/mol
  • Molecular Formula: C21H26N2O4
  • Compound Is Canonicalized: True
  • XLogP3-AA: 2.7
  • Exact Mass: 380.15724374
  • Monoisotopic Mass: 380.15724374
  • Complexity: 561
  • Rotatable Bond Count: 3
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 6
  • Topological Polar Surface Area: 78.3
  • Heavy Atom Count: 27
  • Defined Atom Stereocenter Count: 2
  • 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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