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RUBOXISTAURIN HYDROCHLORIDE structure
RUBOXISTAURIN HYDROCHLORIDE structure

RUBOXISTAURIN HYDROCHLORIDE

Iupac Name:(18S)-18-[(dimethylamino)methyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione;hydrochloride
CAS No.: 169939-93-9
Molecular Weight:505.015
Modify Date.: 2021-09-01 07:08
1. Names and Identifiers
1.1 Name
RUBOXISTAURIN HYDROCHLORIDE
1.2 Synonyms

(9S)-9-[(DiMethylaMino)Methyl]-6,7,10,11-tetrahydro-9H,18H-5,21:12,17-DiMethenodibenzo[e,k]pyrrolo[3,4-h][1,4,13]oxadiazacyclohexadecine-18,20(19H)-dione Hydrochloride (S)-9-[(Dimethylamino)methyl]-6,7,10,11-tetrahydro-9H,18H-5,21:12,17-dimethenodibenzo[e,k]pyrrolo[3,4-h][1,4,13]oxadiazacyclohexadecine-18,20(19H)-dione monohydrochloride LY 333531 hydrochloride - Ruboxistaurin Ruboxistaurin HCl Ruboxistaurin Hydrochloride Ruboxistaurin(LY333531HCl)

1.3 CAS No.
169939-93-9
1.4 CID
9870785
1.5 Molecular Formula
C28H29ClN4O3 (isomer)
1.6 Inchi
InChI=1S/C28H28N4O3.ClH/c1-30(2)15-18-11-12-31-16-21(19-7-3-5-9-23(19)31)25-26(28(34)29-27(25)33)22-17-32(13-14-35-18)24-10-6-4-8-20(22)24;/h3-10,16-18H,11-15H2,1-2H3,(H,29,33,34);1H/t18-;/m0./s1
1.7 InChkey
NYQIEYDJYFVLPO-FERBBOLQSA-N
1.8 Canonical Smiles
CN(C)CC1CCN2C=C(C3=CC=CC=C32)C4=C(C5=CN(CCO1)C6=CC=CC=C65)C(=O)NC4=O.Cl
1.9 Isomers Smiles
CN(C)C[C@@H]1CCN2C=C(C3=CC=CC=C32)C4=C(C5=CN(CCO1)C6=CC=CC=C65)C(=O)NC4=O.Cl
2. Properties
3.1 Precise Quality
504.19300
3.1 PSA
68.50000
3.1 logP
4.64450
3.1 Solubility
DMSO: soluble10mg/mL, clear
3.2 Appearance
orange-red
3.3 Color/Form
orange-red
3.4 Water Solubility
DMSO: soluble10mg/mL, clear
3. Safety and Handling
4.1 WGK Germany
3
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

5. Other Information
5.0 Uses
Ruboxistaurin is a protein kinase C (PKC) β inhibitor, exhibits significant anti-angiogenic activity that reduces the response of vascular endothelial cells to stimulation by vascular endothelial grow th factor (VEGF). Ruboxistaurin is used in treatment of diabetic microvascular complications.
6. Computational chemical data
  • Molecular Weight: 505.015g/mol
  • Molecular Formula: C28H29ClN4O3
  • Compound Is Canonicalized: True
  • XLogP3-AA:
  • Exact Mass: 504.1928185
  • Monoisotopic Mass: 504.1928185
  • Complexity: 872
  • Rotatable Bond Count: 2
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 4
  • Topological Polar Surface Area: 68.5
  • Heavy Atom Count: 36
  • Defined Atom Stereocenter Count: 1
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 2
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LY-333531 hydrochloride
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LY-333531 hydrochloride
  • Purity:99%Packing: 200kg/bag FOB
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LY-333531 hydrochloride
  • Purity:99%Packing: 200kg/bag FOB
  • Price:  
  • Time: 2019/04/01
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