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Home> Hot Product Listed Z   > ZINC38790724
36097-42-4 structure

ZINC38790724

Iupac Name:methyl (2S)-2-acetamido-3-(4-aminophenyl)propanoate
CAS No.:36097-42-4
Molecular Weight:236.271
Molecular Formula:C12H15N3O2 (isomer)
Names and Identifiers
Synonyms

AKOS005757911 BG00695747 ethyl 4-(2-(3-(furan-2-yl)-6-oxopyridazin-1(6h)-yl)acetyl)piperazine-1-carboxylate ethyl 4-{[3-(furan-2-yl)-6-oxopyridazin-1(6h)-yl]acetyl}piperazine-1-carboxylate ethyl 4-{2-[3-(furan-2-yl)-6-oxopyridazin-1-yl]acetyl}piperazine-1-carboxylate F2773-0239 MCULE-8835024228 MOLPORT-009-696-353 STL158196 VU0497717-1

Inchi
InChI=1S/C12H16N2O3/c1-8(15)14-11(12(16)17-2)7-9-3-5-10(13)6-4-9/h3-6,11H,7,13H2,1-2H3,(H,14,15)/t11-/m0/s1
InChkey
DNSLMVHBZCGJNH-NSHDSACASA-N
Canonical Smiles
CC(=O)NC(CC1=CC=C(C=C1)N)C(=O)OC
Properties
HS Code
2924299090
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

Computational chemical data
  • Molecular Weight:236.271g/mol
  • Molecular Formula:C12H15N3O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:0
  • Exact Mass:236.116
  • Monoisotopic Mass:236.116
  • Complexity:273
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:81.4A^2
  • Heavy Atom Count:17
  • Defined Atom Stereocenter Count:1
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceBzMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQAAAADCjBmAYyyILABACI AiXSWACCAAAgAgAIiIGIZIgKIDKAkbGFIABklgCYyAeYyKCOCAAAAAAAAAAQAAAAAAAAAAAAAAAA AA==
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