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N-(1H-indol-5-yl)-N'-[3-methoxy-4-(5-oxazolyl)phenyl]oxamide structure
N-(1H-indol-5-yl)-N'-[3-methoxy-4-(5-oxazolyl)phenyl]oxamide structure

N-(1H-indol-5-yl)-N'-[3-methoxy-4-(5-oxazolyl)phenyl]oxamide

Iupac Name:disodium;carbonate
CAS No.: 497-19-8
Molecular Weight:105.988
Modify Date.: 2022-05-17 14:51
1. Names and Identifiers
1.1 Name
N-(1H-indol-5-yl)-N'-[3-methoxy-4-(5-oxazolyl)phenyl]oxamide
1.2 CAS No.
497-19-8
1.3 CID
10340
1.4 Molecular Formula
C13H14ClN7O (isomer)
1.5 Inchi
InChI=1S/CH2O3.2Na/c2-1(3)4;;/h(H2,2,3,4);;/q;2*+1/p-2
1.6 InChkey
CDBYLPFSWZWCQE-UHFFFAOYSA-L
1.7 Canonical Smiles
C(=O)([O-])[O-].[Na+].[Na+]
1.8 Isomers Smiles
C(=O)([O-])[O-].[Na+].[Na+]
2. Properties
3.1 Melting point
3110 deg F
3.1 Refractive index
1.535
3.1 Precise Quality
105.964287
3.1 PSA
63.19000
3.1 logP
-2.44700
3. Safety and Handling
4.1 Symbol
GHS07
4.1 Signal Word
Warning
4.1 Risk Statements
R48/20
4.1 Safety Statements
S22
4.1 Packing Group
Z01
4.1 Hazard Declaration
H319
4.1 RIDADR
UN 3082 9/PG 3
4.1 Caution Statement
P305 + P351 + P338
4.1 WGK Germany
2
4.1 RTECS
XN6476000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H319 Causes serious eye irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 105.988g/mol
  • Molecular Formula: C13H14ClN7O
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 105.96428242
  • Monoisotopic Mass: 105.96428242
  • Complexity: 18.8
  • Rotatable Bond Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Topological Polar Surface Area: 63.2
  • Heavy Atom Count: 6
  • 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: 3
  • CACTVS Substructure Key Fingerprint: AAADcQAAMDAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAACAAAAAAIAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
6. Question & Answer
8. Realated Product Infomation