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MOLPORT-028-835-593 structure
MOLPORT-028-835-593 structure

MOLPORT-028-835-593

Iupac Name:N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
CAS No.:73-31-4
Molecular Weight:232.28
1. Names and Identifiers
1.1 Name
MOLPORT-028-835-593
1.2 Synonyms

3,5-dimethyl-n-[(2-methylpyrimidin-4-yl)methyl]-1,2-oxazole-4-sulfonamide MCULE-5517165448 Z741861762 ZINC48673067

1.3 CAS No.
73-31-4
1.4 CID
896
1.5 Molecular Formula
C15H21NO4 (isomer)
1.6 Inchi
InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
1.7 InChkey
DRLFMBDRBRZALE-UHFFFAOYSA-N
1.8 Canonical Smiles
CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC
1.9 Isomers Smiles
CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC
2. Properties
3.1 Melting point
116-120℃
3.1 Refractive index
1.6
3.1 Vapour pressure
1.4X10-7 mm Hg at 25 deg C (est)
3.1 Precise Quality
232.121185
3.1 PSA
54.12000
3.1 logP
1.6
3. Safety and Handling
4.1 Symbol
GHS02, GHS06, GHS08
4.1 Signal Word
Danger
4.1 Risk Statements
R60
4.1 Safety Statements
S24/25
4.1 Hazard Declaration
H225-H301 + H311 + H331-H370
4.1 RIDADR
UN1230 - class 3 - PG 2 - Methanol, solution
4.1 Caution Statement
P210-P260-P280-P301 + P310-P311
4.1 WGK Germany
2
4.1 RTECS
AC5955000
4. 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

5. Computational chemical data
  • Molecular Weight:232.28g/mol
  • Molecular Formula:C15H21NO4
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:232.121177757
  • Monoisotopic Mass:232.121177757
  • Complexity:270
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:54.1
  • Heavy Atom Count:17
  • 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
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