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

Request For Quotation

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

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4. Computational chemical data

Molecular Weight: 380.375g/mol
Molecular Formula: C_₂₁H_₂₆N_₂O_₄
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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