1,3,5-trimethylbenzene; N-[(1S,2S)-2-amino-1,2-diphenylethyl]-N-(chlororuthenio)-4-methylbenzene-1-sulfonamide

• ChemBase ID: 148749
• Molecular Formular: C30H33ClN2O2RuS
• Molecular Mass: 622.18322
• Monoisotopic Mass: 622.09947599
• SMILES: Cc1ccc(cc1)S(=O)(=O)N([C@@H](c1ccccc1)[C@H](c1ccccc1)N)[Ru]Cl.Cc1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)C.Cl[Ru]N(S(=O)(=O)c1ccc(cc1)C)[C@H]([C@H](c1ccccc1)N)c1ccccc1
• InChI: InChI=1S/C21H21N2O2S.C9H12.ClH.Ru/c1-16-12-14-19(15-13-16)26(24,25)23-21(18-10-6-3-7-11-18)20(22)17-8-4-2-5-9-17;1-7-4-8(2)6-9(3)5-7;;/h2-15,20-21H,22H2,1H3;4-6H,1-3H3;1H;/q-1;;;+2/p-1/t20-,21-;;;/m0.../s1
• InChIKey: XBNBOGZUDCYNOJ-XCPIVNJJSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-trimethylbenzene; N-[(1S,2S)-2-amino-1,2-diphenylethyl]-N-(chlororuthenio)-4-methylbenzene-1-sulfonamide
• IUPAC Traditional name: N-[(1S,2S)-2-amino-1,2-diphenylethyl]-N-(chlororuthenio)-4-methylbenzenesulfonamide; mesitylene
• Synonyms: [N-[(1S,2S)-2-(Amino-κN)-1,2-diphenylethyl]-4-methylbenzenesulfonamidato-κN]chloro[(1,2,3,4,5,6-η)-1,3,5-trimethylbenzene]-ruthenium; RuCl[(S,S)-TsDPEN](mesitylene); [N-[(1S,2S)-2-(氨基-κN)-1,2-二苯乙基]-4-甲基苯磺酰胺合-κN]氯[(1,2,3,4,5,6-η)-1,3,5-三甲苯]-钌; RuCl[(S,S)-TsDPEN](均三甲苯)

Database IDs

• CAS Number: 174813-81-1
• MDL Number: MFCD12545952
• PubChem SID: 162242924
• PubChem CID: 11017574

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.26269
• LogD (pH = 7.4): 3.9539256
• Log P: 5.2578
• Molar Refractivity: 110.0055 cm^3
• Polarizability: 47.822376 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 241-249 °C

Safety Information

• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C30H33ClN2O2RuS

DETAILS

Sigma Aldrich - 708674

Packaging
100, 500 mg in glass bottle
Legal Information
Sold in collaboration with Takasago for research purposes only. WO9720789
Application
Takasago Ligands and Complexes for Asymmetric Reactions