1-methyl-4-(propan-2-yl)benzene; N-[(1S,2S)-2-amino-1,2-diphenylethyl]-N-(chlororuthenio)-4-methylbenzene-1-sulfonamide

• ChemBase ID: 142488
• Molecular Formular: C31H35ClN2O2RuS
• Molecular Mass: 636.2098
• Monoisotopic Mass: 636.11512605
• SMILES: Cc1ccc(cc1)C(C)C.Cc1ccc(cc1)S(=O)(=O)N([C@@H](c1ccccc1)[C@H](c1ccccc1)N)[Ru]Cl
• Canonical SMILES: Cc1ccc(cc1)C(C)C.Cl[Ru]N(S(=O)(=O)c1ccc(cc1)C)[C@H]([C@H](c1ccccc1)N)c1ccccc1
• InChI: InChI=1S/C21H21N2O2S.C10H14.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;1-8(2)10-6-4-9(3)5-7-10;;/h2-15,20-21H,22H2,1H3;4-8H,1-3H3;1H;/q-1;;;+2/p-1/t20-,21-;;;/m0.../s1
• InChIKey: AZFNGPAYDKGCRB-XCPIVNJJSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(propan-2-yl)benzene; 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; cymene
• Synonyms: [N-[(1S,2S)-2-(Amino-κN)-1,2-diphenylethyl]-4-methylbenzenesulfonamidato-κN]chloro[(1,2,3,4,5,6-η)-1-methyl-4-(1-methylethyl)benzene]-ruthenium; RuCl(p-cymene)[(S,S)-Ts-DPEN]; [N-[(1S,2S)-2-(氨基-κN)-1,2-二苯基乙基]-4-甲基苯磺酰胺合-κN]氯[(1,2,3,4,5,6-η)-1-甲基-4-(1-甲基乙基)苯]-钌; RuCl(p-异丙基甲苯)[(S,S)-Ts-DPEN]

Database IDs

• CAS Number: 192139-90-5
• MDL Number: MFCD14155881
• PubChem SID: 162236717
• PubChem CID: 10930251

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: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >175 °C
• Optical Rotation: [α]20/D +178°, c = 0.5 in chloroform

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C31H35ClN2O2RuS

DETAILS

Sigma Aldrich - 703915

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
Catalyst involved in:
• Asymmetric transfer hydrogenation of imines and ketones
• Intramolecular asymmetric reductive amination
• Tandem hydroformylation / hydrogenation of terminal olefinsReactant involved in studies of thermal decomposition of areneruthenium chiral amido-amine alkyl complexes