N,N-bis[(1S)-1-phenylethyl]-8,10-dioxa-9-phosphatricyclo[9.4.0.02,7]pentadecan-9-amine

• ChemBase ID: 157328
• Molecular Formular: C28H38NO2P
• Molecular Mass: 451.580581
• Monoisotopic Mass: 451.26401609
• SMILES: C[C@@H](c1ccccc1)N([C@@H](C)c1ccccc1)P1OC2CCCCC2C2CCCCC2O1
• Canonical SMILES: C[C@H](N([C@H](c1ccccc1)C)P1OC2CCCCC2C2C(O1)CCCC2)c1ccccc1
• InChI: InChI=1S/C28H38NO2P/c1-21(23-13-5-3-6-14-23)29(22(2)24-15-7-4-8-16-24)32-30-27-19-11-9-17-25(27)26-18-10-12-20-28(26)31-32/h3-8,13-16,21-22,25-28H,9-12,17-20H2,1-2H3/t21-,22-,25?,26?,27?,28?,32?/m0/s1
• InChIKey: CQUYBOSJSJQSPE-PZDHGYROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-bis[(1S)-1-phenylethyl]-8,10-dioxa-9-phosphatricyclo[9.4.0.0^2,^7]pentadecan-9-amine
• IUPAC Traditional name: N,N-bis[(1S)-1-phenylethyl]-8,10-dioxa-9-phosphatricyclo[9.4.0.0^2,^7]pentadecan-9-amine
• Synonyms: BIPOL-A1(S); (S,S)-N-(5,7-Diox-6-phosphadibenzo[a,c]cyclohepten-6-yl)bis(1-phenylethyl)amine; O,O′-(2,2′-Biphenyldiyl) N,N-bis[(S)-1-phenylethyl]phosphoramidite; N,N-Bis-((S)-1-phenylethyl)dibenzo[d,f][1,3,2]dioxaphosphepin-6-amine; (S,S)-N-(5,7-二氧杂-6-磷杂二苯并[a,c]环庚烯-6-基)双(1-苯乙基)胺; O,O′-(2,2′-联苯二基)N,N-双[(S)-1-苯基乙基]亚磷酰胺; N,N-双-((S)-1-苯基乙基)二苯并[d,f][1,3,2]二氧杂膦-6-胺

Database IDs

• CAS Number: 376355-58-7
• MDL Number: MFCD08277033
• PubChem SID: 162251465; 24845814
• PubChem CID: 71312451

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.1207294
• LogD (pH = 7.4): 6.7904687
• Log P: 7.561
• Molar Refractivity: 132.8534 cm^3
• Polarizability: 52.853844 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 99-102 °C
• Optical Rotation: [α]/D -250±10°, c = 1 in toluene

Safety Information

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

Product Information

• Purity: ≥99.0%
• Empirical Formula (Hill Notation): C28H26NO2P