1-methyl-4-(propan-2-yl)benzene; N-[(1R,2R)-2-amino-1,2-diphenylethyl]-4-methyl-N-rutheniyliumbenzene-1-sulfonamide; pyridine; tetrafluoroboranuide

• ChemBase ID: 136253
• Molecular Formular: C36H40BF4N3O2RuS
• Molecular Mass: 766.6613128
• Monoisotopic Mass: 767.19139082
• SMILES: [B-](F)(F)(F)F.Cc1ccc(cc1)S(=O)(=O)N([C@H](c1ccccc1)[C@@H](c1ccccc1)N)[Ru+].Cc1ccc(cc1)C(C)C.c1ccncc1
• Canonical SMILES: c1cccnc1.F[B-](F)(F)F.Cc1ccc(cc1)C(C)C.Cc1ccc(cc1)S(=O)(=O)N([C@@H]([C@@H](c1ccccc1)N)c1ccccc1)[Ru+]
• InChI: InChI=1S/C21H21N2O2S.C10H14.C5H5N.BF4.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;1-2-4-6-5-3-1;2-1(3,4)5;/h2-15,20-21H,22H2,1H3;4-8H,1-3H3;1-5H;;/q-1;;;-1;+2/t20-,21-;;;;/m1..../s1
• InChIKey: JXYHWMWYOCFNBE-ZPVXIRCVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(propan-2-yl)benzene; N-[(1R,2R)-2-amino-1,2-diphenylethyl]-4-methyl-N-rutheniyliumbenzene-1-sulfonamide; pyridine; tetrafluoroboranuide
• IUPAC Traditional name: N-[(1R,2R)-2-amino-1,2-diphenylethyl]-4-methyl-N-rutheniyliumbenzenesulfonamide cymene pyridine tetrafluoroborate
• Synonyms: RuBF4(p-cymene)(pyridine)[(R,R)-TS-DPEN]; [((1R,2R)-2-Amino-1,2-diphenylethyl)(p-tosyl)amido](p-cymene)(pyridine)ruthenium(II) tetrafluoroborate; RuBF4(对伞花烃)(吡啶)[(R,R)-TS_DPEN]; [((1R,2R)-2-氨基-1,2-二苯乙基)(对甲苯磺酰基)氨基](对伞花烃)(吡啶)四氟硼酸钌(II)

Database IDs

• PubChem SID: 162230524
• PubChem CID: 71309689

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6902931
• LogD (pH = 7.4): 3.4066377
• Log P: 4.6233
• Molar Refractivity: 103.8692 cm^3
• Polarizability: 45.59766 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 184-190 °C
• Optical Rotation: [α]20/D positive, c = 0.01 in chloroform

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C36H40BF4N3O2RuS

DETAILS

Sigma Aldrich - 717770

Packaging
100 mg in glass bottle
Legal Information
Sold under license from Kanata Chemical Technologies Inc. for research purposes only.