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Home> Encyclopedia >   /  Organic Salt  /  Pharmaceutical Intermediates  /  Organic Intermediate  /  Inorganic Chemicals  /  Organic Intermediates
(aR,9R)-7-[3,5-Bis(trifluoromethyl)benzyl]-9-methyl-5-(4-methylphenyl)-7,8,9,10,11,13-hexahydro-6H-[1,4]diazocino[2,1-g][1,7]naphthyridine-6,13-dione structure
(aR,9R)-7-[3,5-Bis(trifluoromethyl)benzyl]-9-methyl-5-(4-methylphenyl)-7,8,9,10,11,13-hexahydro-6H-[1,4]diazocino[2,1-g][1,7]naphthyridine-6,13-dione structure

(aR,9R)-7-[3,5-Bis(trifluoromethyl)benzyl]-9-methyl-5-(4-methylphenyl)-7,8,9,10,11,13-hexahydro-6H-[1,4]diazocino[2,1-g][1,7]naphthyridine-6,13-dione

Iupac Name:dipotassium;7-hydroxynaphthalene-1,3-disulfonate
CAS No.:842-18-2
Molecular Weight:380.468
1. Names and Identifiers
1.1 Name
(aR,9R)-7-[3,5-Bis(trifluoromethyl)benzyl]-9-methyl-5-(4-methylphenyl)-7,8,9,10,11,13-hexahydro-6H-[1,4]diazocino[2,1-g][1,7]naphthyridine-6,13-dione
1.2 Synonyms

(7R,9R)-7-(3,5-Bis-trifluoromethyl-benzyl)-9-methyl-5-p-tolyl-8,9,10,11-tetrahydro-7H-1,7,11a-triaza-cycloocta[b]naphthalene-6,12-dione (7S,9R)-7-(3,5-Bis-trifluoromethyl-benzyl)-9-methyl-5-p-tolyl-8,9,10,11-tetrahydro-7H-1,7,11a-triaza-cycloocta[b]naphthalene-6,12-dione (9R)-7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-methyl-5-(4-methylphenyl)-8,9,10,11-tetrahydro-[1,4]diazocino[2,1-g][1,7]naphthyridine-6,13-dione (Ar,9R)-7-(3,5-bis(trifluoromethyl)benzyl)-8,9,10,11-tetrahydro-9-methyl-5-(4-methylphenyl)-7H-(1,4)diazocino(2,1-g)(1,7)naphthyridine-6,13-dione 183549-93-1 7H-(1,4)Diazocino(2,1-g)(1,7)naphthyridine-6,13-dione, 7-((3,5-bis(trifluoromethyl)phenyl)methyl)-8,9,10,11-tetrahydro-9-methyl-5-(4-methylphenyl)-, (9R)- BDBM50081420 CHEMBL339486 compound (aR,9R)-8b [PMID: 10508446] GTPL9329 QRT7W0TL6X TAK 637 TAK637 TAK-637 UNII-QRT7W0TL6X

1.3 CAS No.
842-18-2
1.4 CID
70050
1.5 Molecular Formula
C24H31N5O6 (isomer)
1.6 Inchi
InChI=1S/C10H8O7S2.2K/c11-7-2-1-6-3-8(18(12,13)14)5-10(9(6)4-7)19(15,16)17;;/h1-5,11H,(H,12,13,14)(H,15,16,17);;/q;2*+1/p-2
1.7 InChkey
LKDMVWRBMGEEGR-UHFFFAOYSA-L
1.8 Canonical Smiles
C1=CC(=CC2=C(C=C(C=C21)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[K+].[K+]
1.9 Isomers Smiles
C1=CC(=CC2=C(C=C(C=C21)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[K+].[K+]
2. 3D Conformer
3. Safety and Handling
3.1 Safety Statements
S24/25
3.2 Transport
25kgs
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H319 Causes serious eye irritation

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

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.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

Storage

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:380.468g/mol
  • Molecular Formula:C24H31N5O6
  • Compound Is Canonicalized:True
  • Exact Mass:379.883
  • Monoisotopic Mass:379.883
  • Complexity:501
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:151A^2
  • Heavy Atom Count:21
  • 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: AAADcYBwOABgYAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAGgQACAAADASA2AAwB8AAAgKA AiBCAHBCAEAgIAAIiBgGCIgIJiKCERKAcAAkwBEImAeAwLAOsAABgEAUAABgAAMAgCgAAAAAAAAA AA==
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