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ZINC54098170 structure
ZINC54098170 structure

ZINC54098170

Iupac Name:(3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CAS No.:85441-61-8
Molecular Weight:438.51600
1. Names and Identifiers
1.1 Name
ZINC54098170
1.2 Synonyms

2-(ethanesulfonyl)-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]ethan-1-one MCULE-3415143673 MOLPORT-020-065-362 Z806427018

1.3 CAS No.
85441-61-8
1.4 CID
54892
1.5 Molecular Formula
C12H14BrFN2O (isomer)
1.6 Inchi
InChI=1S/C25H30N2O5/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30)/t17-,21-,22-/m0/s1
1.7 InChkey
JSDRRTOADPPCHY-HSQYWUDLSA-N
1.8 Canonical Smiles
CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2CC3=CC=CC=C3CC2C(=O)O
1.9 Isomers Smiles
CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2CC3=CC=CC=C3C[C@H]2C(=O)O
2. Properties
3.1 Melting point
120-130°C
3.1 Precise Quality
438.21500
3.1 PSA
95.94000
3.1 logP
2.89590
3. Safety and Handling
4.1 Risk Statements
S22-S24/25
4.1 Safety Statements
S22-S24/25
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:438.51600g/mol
  • Molecular Formula:C12H14BrFN2O
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.2
  • Exact Mass:438.21547206
  • Monoisotopic Mass:438.21547206
  • Complexity:648
  • Rotatable Bond Count:10
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:95.9
  • Heavy Atom Count:32
  • Defined Atom Stereocenter Count:3
  • 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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