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CHK1-IN-4 structure
CHK1-IN-4 structure

CHK1-IN-4

Iupac Name:2-(7-methoxynaphthalen-1-yl)acetonitrile
CAS No.: 138113-08-3
Molecular Weight:197.23
Modify Date.: 2022-03-24 18:42
1. Names and Identifiers
1.1 Name
CHK1-IN-4
1.2 Synonyms

2-Pyrazinecarbonitr 2-Pyrazinecarbonitrile, 5-[[5-[2-(3-aminopropoxy)-4-bromo-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]- 5-({5-[2-(3-Aminopr

1.3 CAS No.
138113-08-3
1.4 CID
11264068
1.5 Molecular Formula
C23H14N2O9S (isomer)
1.6 Inchi
InChI=1S/C13H11NO/c1-15-12-6-5-10-3-2-4-11(7-8-14)13(10)9-12/h2-6,9H,7H2,1H3
1.7 InChkey
PYJMGUQHJINLLD-UHFFFAOYSA-N
1.8 Canonical Smiles
COC1=CC2=C(C=CC=C2CC#N)C=C1
1.9 Isomers Smiles
COC1=CC2=C(C=CC=C2CC#N)C=C1
2. Properties
3.1 Melting point
81-83℃
3.1 Refractive index
1.609
3.1 Vapour pressure
8.4E-06mmHg at 25°C
3.1 Precise Quality
197.08400
3.1 PSA
33.02000
3.1 logP
2.91448
3.1 pKa
11.21±0.10(Predicted)
3. Safety and Handling
4.1 Packing Group
III
4.1 Hazard Class
6.1
4.1 RIDADR
UN 3439 6.1/PG III
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: 197.23g/mol
  • Molecular Formula: C23H14N2O9S
  • Compound Is Canonicalized: True
  • XLogP3-AA: 2.8
  • Exact Mass: 197.084063974
  • Monoisotopic Mass: 197.084063974
  • Complexity: 255
  • Rotatable Bond Count: 2
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Topological Polar Surface Area: 33
  • Heavy Atom Count: 15
  • 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
  • CACTVS Substructure Key Fingerprint: AAADccByIAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAHgAAAAAADASBmAIyBsAABACQBiBCAAACCAAgIAAIiAAGCIgMpiKEMRqAMCAkwBEIqA+AwPAOoAADAAAQAABAAAYAACAAAAAAAAAAAA==
7. Realated Product Infomation