(1R,2R)-1-N,2-N-bis({[2-(diphenylphosphanyl)phenyl]methyl})cyclohexane-1,2-diamine

• ChemBase ID: 136247
• Molecular Formular: C44H44N2P2
• Molecular Mass: 662.781082
• Monoisotopic Mass: 662.29797268
• SMILES: c1ccc(cc1)P(c1ccccc1)c1ccccc1CN[C@@H]1CCCC[C@H]1NCc1ccccc1P(c1ccccc1)c1ccccc1
• Canonical SMILES: C1CC[C@H]([C@@H](C1)NCc1ccccc1P(c1ccccc1)c1ccccc1)NCc1ccccc1P(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C44H44N2P2/c1-5-21-37(22-6-1)47(38-23-7-2-8-24-38)43-31-17-13-19-35(43)33-45-41-29-15-16-30-42(41)46-34-36-20-14-18-32-44(36)48(39-25-9-3-10-26-39)40-27-11-4-12-28-40/h1-14,17-28,31-32,41-42,45-46H,15-16,29-30,33-34H2/t41-,42-/m1/s1
• InChIKey: OBHPYVNBXWUKNY-NCRNUEESSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R)-1-N,2-N-bis({[2-(diphenylphosphanyl)phenyl]methyl})cyclohexane-1,2-diamine
• IUPAC Traditional name: (1R,2R)-1-N,2-N-bis({[2-(diphenylphosphanyl)phenyl]methyl})cyclohexane-1,2-diamine
• Synonyms: (1R,2R)-N,N′-Bis[2-(diphenylphosphino)benzyl]cyclohexane-1,2-diamine; (1R,2R)-N,N′-双[2-(二苯基膦基)苄基]环己烷-1,2-二胺

Database IDs

• CAS Number: 174758-63-5
• MDL Number: MFCD16618374
• PubChem SID: 162230518
• PubChem CID: 10909155

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.8212757
• LogD (pH = 7.4): 8.305082
• Log P: 10.3458
• Molar Refractivity: 203.8562 cm^3
• Polarizability: 80.99137 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300 °C
• Optical Rotation: [α]22/D -17.5°, c = 0.5 in chloroform

Safety Information

• German water hazard class: 3

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C44H44N2P2

DETAILS

Sigma Aldrich - 716634

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