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Home> Hot Product Listed F   > F2001-0422
13734-41-3 structure

F2001-0422

Iupac Name:(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CAS No.:13734-41-3
Molecular Weight:217.26200
Molecular Formula:C21H22N4OS (isomer)
Names and Identifiers
Synonyms

AC1N3O1J AKOS024619287 MCULE-4550941909 MOLPORT-003-085-577 n,n-dibenzyl-2-(1-(2-morpholino-2-oxoethyl)-1h-indol-3-yl)-2-oxoacetamide n,n-dibenzyl-2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]-2-oxoacetamide VU0489689-1 ZINC3007652

Inchi
InChI=1S/C10H19NO4/c1-6(2)7(8(12)13)11-9(14)15-10(3,4)5/h6-7H,1-5H3,(H,11,14)(H,12,13)/t7-/m0/s1
InChkey
SZXBQTSZISFIAO-ZETCQYMHSA-N
Canonical Smiles
CC(C)C(C(=O)O)NC(=O)OC(C)(C)C
Isomers Smiles
CC(C)[C@@H](C(=O)O)NC(=O)OC(C)(C)C
Properties
Melting Point
77-80°C(lit.)
Vapour
1.42E-05mmHg at 25°C
Refractive Index
-6.5 ° (C=1, AcOH)
Alpha
-6.3 º (C=1,CH3COOH)
HS Code
2924199090
Safety and Handling
Risk Statements
R20/21/22
Safety Statements
S24/25
HazardClass
IRRITANT
Transport
OTH
Reach Info
This substance has been officially registered by enterprises.
ECHA (EU chemicals Management Agency) published the completed registration file as follows:
Completed registration file:
Registered as ubmitted Total tonnage band  
INTERMEDIATE JOINT INTERMEDIATE_USE_ONLY view >
Registered companies:
Registrant / Supplier details Latest dossier received
Sicor - Società Italiana Corticosteroidi S.r.l. 2012
more >
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:217.26200g/mol
  • Molecular Formula:C21H22N4OS
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.5
  • Exact Mass:217.131
  • Monoisotopic Mass:217.131
  • Complexity:242
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:75.6A^2
  • Heavy Atom Count:15
  • 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: AAADceByOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADWzBgAQCCALABgAI AACQGAAAAAAAAAAAAIGIAAECABAAACAMQAAEFgAQAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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