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3-Oxa-5,9,13-triazahexadecan-16-oic acid,2,2,11-trimethyl-6-(1-methylethyl)-14-(2-methylpropyl)-4,8,12-trioxo-,(6R,11S,14S)- structure
3-Oxa-5,9,13-triazahexadecan-16-oic acid,2,2,11-trimethyl-6-(1-methylethyl)-14-(2-methylpropyl)-4,8,12-trioxo-,(6R,11S,14S)- structure

3-Oxa-5,9,13-triazahexadecan-16-oic acid,2,2,11-trimethyl-6-(1-methylethyl)-14-(2-methylpropyl)-4,8,12-trioxo-,(6R,11S,14S)-

Iupac Name:5,6,12,13-tetrahydroquinolino[2,3-b]acridine-7,14-dione
CAS No.:5862-38-4
Molecular Weight:314.33700
1. Names and Identifiers
1.1 Name
3-Oxa-5,9,13-triazahexadecan-16-oic acid,2,2,11-trimethyl-6-(1-methylethyl)-14-(2-methylpropyl)-4,8,12-trioxo-,(6R,11S,14S)-
1.2 Synonyms

(S)-3-[(S)-3-((R)-3-tert-Butoxycarbonylamino-4-methyl-pentanoylamino)-2-methyl-propionylamino]-5-methyl-hexanoic acid

1.3 CAS No.
5862-38-4
1.4 CID
79973
1.5 Molecular Formula
C20H20N2 (isomer)
1.6 Inchi
InChI=1S/C20H14N2O2/c23-19-11-5-1-3-7-15(11)21-17-10-14-18(9-13(17)19)22-16-8-4-2-6-12(16)20(14)24/h1-8H,9-10H2,(H,21,23)(H,22,24)
1.7 InChkey
SNDAOXYSCAWUFQ-UHFFFAOYSA-N
1.8 Canonical Smiles
C1C2=C(CC3=C1NC4=CC=CC=C4C3=O)NC5=CC=CC=C5C2=O
1.9 Isomers Smiles
C1C2=C(CC3=C1NC4=CC=CC=C4C3=O)NC5=CC=CC=C5C2=O
2. Properties
3.1 Boiling Point
232.0±23.0 °C(Predicted)
3.2 Refractive Index
1.745
3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

No signal word.

Hazard statement(s)

H411 Toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P273 Avoid release to the environment.

Response

P391 Collect spillage.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

4. Computational chemical data
  • Molecular Weight:314.33700g/mol
  • Molecular Formula:C20H20N2
  • Compound Is Canonicalized:True
  • XLogP3-AA:3.2
  • Exact Mass:314.105527694
  • Monoisotopic Mass:314.105527694
  • Complexity:617
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:58.2
  • 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:1