Guidechem | China Chemical Manufacturers,suppliers,B2B Marketplace
Encyclop..
  • Products
  • Encyclopedia
  • Buy offers
  • Suppliers
Home> Encyclopedia >
F5835-0472 structure
F5835-0472 structure

F5835-0472

Iupac Name:1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxamide
CAS No.: 503612-47-3
Molecular Weight:459.506
Modify Date.: 2022-02-11 22:05
1. Names and Identifiers
1.1 Name
F5835-0472
1.2 Synonyms

AKOS024521910 MCULE-7589907285 MOLPORT-009-745-120 n-(2-(pyridin-4-yl)ethyl)cyclopropanesulfonamide ZINC44444406

1.3 CAS No.
503612-47-3
1.4 CID
10182969
1.5 Molecular Formula
C13H17NO3S (isomer)
1.6 Inchi
InChI=1S/C25H25N5O4/c1-34-19-11-9-18(10-12-19)30-23-20(22(27-30)24(26)32)13-15-29(25(23)33)17-7-5-16(6-8-17)28-14-3-2-4-21(28)31/h5-12H,2-4,13-15H2,1H3,(H2,26,32)
1.7 InChkey
QNZCBYKSOIHPEH-UHFFFAOYSA-N
1.8 Canonical Smiles
COC1=CC=C(C=C1)N2C3=C(CCN(C3=O)C4=CC=C(C=C4)N5CCCCC5=O)C(=N2)C(=O)N
1.9 Isomers Smiles
COC1=CC=C(C=C1)N2C3=C(CCN(C3=O)C4=CC=C(C=C4)N5CCCCC5=O)C(=N2)C(=O)N
2. Properties
3.1 Refractive index
1.705
3.1 Precise Quality
459.19100
3.1 PSA
110.76000
3.1 logP
3.52990
3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Specific target organ toxicity \u2013 repeated exposure, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H372 Causes damage to organs through prolonged or repeated exposure

Precautionary statement(s)
Prevention

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P314 Get medical advice/attention if you feel unwell.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

4. Computational chemical data
  • Molecular Weight: 459.506g/mol
  • Molecular Formula: C13H17NO3S
  • Compound Is Canonicalized: True
  • XLogP3-AA: 2.2
  • Exact Mass: 459.19065430
  • Monoisotopic Mass: 459.19065430
  • Complexity: 777
  • Rotatable Bond Count: 5
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 5
  • Topological Polar Surface Area: 111
  • Heavy Atom Count: 34
  • 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: AAADceB7uAAAAAAAAAAAAAAAAAAAAWAAAAA8eIEAAAAAAFgB0AAAHgAYAAAADAzBngYyxpNIBACqAyVyVACSDCAnIgAYmCGubNgMZnLE9fuUtShkzhHI6Qe8QwAKAECAAAAAAAAAgQAAAAAAAAAAAAAAAA==
5. Question & Answer
  • IMPORTANT WARNING: If you have atrial fibrillation (a condition in which the heart beats irregularly, increasing the chance of clots forming in the body, and possibly causing strokes) and are taking apixaban to help prevent strokes or serious blood clots, you are at a higher risk of having a stroke...
7. Realated Product Infomation