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T6659904 structure
T6659904 structure

T6659904

Iupac Name:quinoline-6-carboxylic acid
CAS No.: 10349-57-2
Molecular Weight:173.171
Modify Date.: 2022-02-11 09:31
1. Names and Identifiers
1.1 Name
T6659904
1.2 Synonyms

2-[(4-methoxyphenyl)amino]-n-(6-methylpyridin-2-yl)benzamide MCULE-2604975870 MOLPORT-009-056-524 Z423240486 ZINC48333393

1.3 CAS No.
10349-57-2
1.4 CID
82571
1.5 Molecular Formula
C21H16N4O3 (isomer)
1.6 Inchi
InChI=1S/C10H7NO2/c12-10(13)8-3-4-9-7(6-8)2-1-5-11-9/h1-6H,(H,12,13)
1.7 InChkey
VXGYRCVTBHVXMZ-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC2=C(C=CC(=C2)C(=O)O)N=C1
1.9 Isomers Smiles
C1=CC2=C(C=CC(=C2)C(=O)O)N=C1
2. Properties
3.1 Melting point
293-294℃
3.1 Refractive index
1.5200 (estimate)
3.1 Vapour pressure
1.85E-05mmHg at 25°C
3.1 Precise Quality
173.04800
3.1 PSA
50.19000
3.1 logP
1.93300
3. Safety and Handling
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S26;S37/39
4.1 Hazard Class
IRRITANT
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)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

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: 173.171g/mol
  • Molecular Formula: C21H16N4O3
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 173.047678466
  • Monoisotopic Mass: 173.047678466
  • Complexity: 205
  • Rotatable Bond Count: 1
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Topological Polar Surface Area: 50.2
  • Heavy Atom Count: 13
  • 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: AAADcYByMAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACx8AAAHgAACAAADAjBngQ8yPIIEgCoAzT3TACCgCA1AiAI2CE4bNgIJvLAlZGEcQhkwAHI2YeY2eOeCAACAAACAAAQAAQAAAQAAAAAAAAAAA==