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Home> Hot Product Listed S   > SCHEMBL3032945
71989-20-3 structure

SCHEMBL3032945

Iupac Name:(2S)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
CAS No.:71989-20-3
Molecular Weight:368.38300
Molecular Formula:C13H21NO4 (isomer)
Names and Identifiers
Synonyms

1-(4-nitro-phenyl)-2,3-dihydro-1h-pyridin-4-one

Inchi
InChI=1S/C20H20N2O5/c21-18(23)10-9-17(19(24)25)22-20(26)27-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,16-17H,9-11H2,(H2,21,23)(H,22,26)(H,24,25)/t17-/m0/s1
InChkey
IZKGGDFLLNVXNZ-KRWDZBQOSA-N
Canonical Smiles
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NC(CCC(=O)N)C(=O)O
Properties
Melting Point
220°C (dec.)(lit.)
Vapour
1.47E-20mmHg at 25°C
Refractive Index
-18 ° (C=1, DMF)
Alpha
-18 o (c=1,DMF)
HS Code
2924299090
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
S24/25; S36/37/39; S27; S26
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 71989-20-3 EC: SCHEMBL3032945 ·ECHA C&L Inventory for CAS: CAS: 71989-20-3 EC: SCHEMBL3032945
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:368.38300g/mol
  • Molecular Formula:C13H21NO4
  • Compound Is Canonicalized:True
  • Exact Mass:368.137
  • Monoisotopic Mass:368.137
  • Complexity:545
  • Rotatable Bond Count:8
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:119A^2
  • Heavy Atom Count:27
  • 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: AAADceB7OAAAAAAAAAAAAAAAAAAAAYAAAAAwYAAAAAAAAGABQAAAHgAQCAAADSjhmAYwCILABgCI AiHSGAACAAAgAAAIiIGIAIkKIDKAkTCMYAAk1gEYiAec1/AOgAAAAAAQAAAAAAAAACAAAQAACAAA AA==
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