(1S,2S)-1-phenyl-1-{13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaen-13-yl}propan-2-amine

• ChemBase ID: 140717
• Molecular Formular: C31H28NP
• Molecular Mass: 445.534481
• Monoisotopic Mass: 445.19593653
• SMILES: C[C@@H]([C@H](c1ccccc1)P1Cc2ccc3ccccc3c2c2c(ccc3c2cccc3)C1)N
• Canonical SMILES: C[C@@H]([C@@H](P1Cc2ccc3c(c2c2c(C1)ccc1c2cccc1)cccc3)c1ccccc1)N
• InChI: InChI=1S/C31H28NP/c1-21(32)31(24-11-3-2-4-12-24)33-19-25-17-15-22-9-5-7-13-27(22)29(25)30-26(20-33)18-16-23-10-6-8-14-28(23)30/h2-18,21,31H,19-20,32H2,1H3/t21-,31+/m0/s1
• InChIKey: BHRXRWRXVSJNML-JCOAXYOVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-1-phenyl-1-{13-phosphapentacyclo[13.8.0.0^2,^1^1.0^3,^8.0^1^8,^2^3]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaen-13-yl}propan-2-amine
• IUPAC Traditional name: (1S,2S)-1-phenyl-1-{13-phosphapentacyclo[13.8.0.0^2,^1^1.0^3,^8.0^1^8,^2^3]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaen-13-yl}propan-2-amine
• Synonyms: (1S,2S)-1-((4R,11bS)-3H-Dinaphtho[2,1-c:1′,2′-e]phosphepin-4(5H)-yl)-1-phenyl-2-propanamine; (1S,2S)-1-((4R,11bS)-3H-二萘并[2,1-c:1′,2′-e]磷杂庚英-4(5H)-基)-1-苯基-2-丙胺

Database IDs

• CAS Number: 1092064-04-4
• MDL Number: MFCD11045441
• PubChem SID: 162234957
• PubChem CID: 46177750

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8054588
• LogD (pH = 7.4): 4.592395
• Log P: 7.2226
• Molar Refractivity: 144.7864 cm^3
• Polarizability: 59.078434 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300 °C
• Optical Rotation: [α]22/D +305°, c = 1 in methanol

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Empirical Formula (Hill Notation): C31H28NP

DETAILS

Sigma Aldrich - 697362

Application
Aminophosphine ligand for asymmetric synthesis, used in metal catalysts.
Packaging
100 mg in glass bottle
Legal Information
Sold under license from Kanata Chemical Technologies Inc. for research purposes only.