(2R)-1,1-bis(4-methoxyphenyl)-3-methylbutane-1,2-diamine; dichlororuthenium; {1-[2-(diphenylphosphanyl)naphthalen-1-yl]naphthalen-2-yl}diphenylphosphane

• ChemBase ID: 141183
• Molecular Formular: C63H58Cl2N2O2P2Ru
• Molecular Mass: 1109.070342
• Monoisotopic Mass: 1108.23940673
• SMILES: CC(C)[C@H](C(c1ccc(cc1)OC)(c1ccc(cc1)OC)N)N.c1ccc(cc1)P(c1ccccc1)c1ccc2ccccc2c1c1c2ccccc2ccc1P(c1ccccc1)c1ccccc1.Cl[Ru]Cl
• Canonical SMILES: c1ccc(cc1)P(c1ccc2c(c1c1c(ccc3c1cccc3)P(c1ccccc1)c1ccccc1)cccc2)c1ccccc1.COc1ccc(cc1)C([C@@H](C(C)C)N)(c1ccc(cc1)OC)N.Cl[Ru]Cl
• InChI: InChI=1S/C44H32P2.C19H26N2O2.2ClH.Ru/c1-5-19-35(20-6-1)45(36-21-7-2-8-22-36)41-31-29-33-17-13-15-27-39(33)43(41)44-40-28-16-14-18-34(40)30-32-42(44)46(37-23-9-3-10-24-37)38-25-11-4-12-26-38;1-13(2)18(20)19(21,14-5-9-16(22-3)10-6-14)15-7-11-17(23-4)12-8-15;;;/h1-32H;5-13,18H,20-21H2,1-4H3;2*1H;/q;;;;+2/p-2/t;18-;;;/m.1.../s1
• InChIKey: ZVVRWLPQKLDJRW-OEGAAENXSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-1,1-bis(4-methoxyphenyl)-3-methylbutane-1,2-diamine; dichlororuthenium; {1-[2-(diphenylphosphanyl)naphthalen-1-yl]naphthalen-2-yl}diphenylphosphane
• IUPAC Traditional name: (2R)-1,1-bis(4-methoxyphenyl)-3-methylbutane-1,2-diamine; binap; dichlororuthenium
• Synonyms: Dichloro[(R)-(+)-2,2′-bis(diphenylphosphino)-1,1′-binaphthyl][(2R)-(-)-1,1-bis(4-methoxyphenyl)-3-methyl-1,2-butanediamine]ruthenium(II); 二氯[(R)-(+)-2,2′-双(二苯基膦)-1,1′-联萘基][(2R)-(-)-1,1-双(4-甲氧苯基)-3-甲基-1,2-丁二胺]钌(II)

Database IDs

• CAS Number: 329735-86-6
• MDL Number: MFCD02684563
• PubChem SID: 162235418
• PubChem CID: 15482191

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 11.8554
• LogD (pH = 7.4): 11.8554
• Log P: 11.8554
• Molar Refractivity: 195.2244 cm^3
• Polarizability: 80.66715 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 180 °C
• Optical Rotation: [α]20/D +593°, c = 0.5 in methylene chloride

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C63H58Cl2N2O2P2Ru

DETAILS

Sigma Aldrich - 701815

General description
This product is a DMF/Diethyl ether solvate
Packaging
100 mg in glass bottle