N,N-bis[(1R)-1-phenylethyl]-9,11-dioxa-10-phosphapentacyclo[10.6.1.11,4.016,19.08,20]icosa-4(20),5,7,12,14,16(19)-hexaen-10-amine

• ChemBase ID: 141753
• Molecular Formular: C33H32NO2P
• Molecular Mass: 505.586441
• Monoisotopic Mass: 505.2170659
• SMILES: C[C@H](c1ccccc1)N([C@H](C)c1ccccc1)P1Oc2cccc3c2C2(CC3)CCc3c2c(ccc3)O1
• Canonical SMILES: C[C@@H](N([C@@H](c1ccccc1)C)P1Oc2cccc3c2C2(c4c(O1)cccc4CC2)CC3)c1ccccc1
• InChI: InChI=1S/C33H32NO2P/c1-23(25-11-5-3-6-12-25)34(24(2)26-13-7-4-8-14-26)37-35-29-17-9-15-27-19-21-33(31(27)29)22-20-28-16-10-18-30(36-37)32(28)33/h3-18,23-24H,19-22H2,1-2H3/t23-,24-,33?/m1/s1
• InChIKey: ZXLQLIDJAURBDD-HRPAVAKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-bis[(1R)-1-phenylethyl]-9,11-dioxa-10-phosphapentacyclo[10.6.1.1^1,^4.0^1^6,^1^9.0^8,^2^0]icosa-4(20),5,7,12,14,16(19)-hexaen-10-amine
• IUPAC Traditional name: N,N-bis[(1R)-1-phenylethyl]-9,11-dioxa-10-phosphapentacyclo[10.6.1.1^1,^4.0^1^6,^1^9.0^8,^2^0]icosa-4(20),5,7,12,14,16(19)-hexaen-10-amine
• Synonyms: (11aS)-(-)-10,11,12,13-Tetrahydrodiindeno[7,1-de:1′, 7′-fg][1,3,2]dioxaphosphocin-5-bis[(R)-1-phenylethyl]amine; N-Di[(R)-1-phenylethyl]-[(S)-1,1′-spirobiindane-7,7′-diyl]-phosphoramidite; (S)-SIPHOS-PE; (11aR)-(+)-10,11,12,13-Tetrahydrodiindeno[7,1-de:1′, 7′-fg][1,3,2]dioxaphosphocin-5-bis[(R)-1-phenylethyl]amine; N-Di[(R)-1-phenylethyl]-[(R)-1,1′-spirobiindane-7,7′-diyl]-phosphoramidite; (R)-SIPHOS-PE; (11aS)-(-)-10,11,12,13-四氢茚并[7,1-de:1′, 7′-fg][1,3,2]二氧磷-5-双[(R)-1-苯乙基]胺; N-二[(R)-1-苯乙基]-[(S)-1,1′-螺二氢茚-7,7′-二基]亚磷酰胺; (11aR)-(+)-10,11,12,13-四氢茚并[7,1-de:1′, 7′-fg][1,3,2]二氧磷-5-双[(R)-1-苯乙基]胺; N-二[(R)-1-苯乙基]-[(R)-1,1′-螺二氢茚-7,7′-二基]亚磷酰胺

Database IDs

• CAS Number: 500997-69-3; 500997-70-6
• MDL Number: MFCD08459342
• PubChem SID: 162235987
• PubChem CID: 11081701

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.1104007
• LogD (pH = 7.4): 8.683208
• Log P: 8.9694
• Molar Refractivity: 162.1165 cm^3
• Polarizability: 58.89824 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 120-125 °C; 90-96 °C
• Optical Rotation: [α]22/D +337°, c = 1 in chloroform; [α]22/D -65.0°, c = 1 in chloroform

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C33H32NO2P

DETAILS

Sigma Aldrich - 700762

Packaging
50, 250 mg in glass bottle

Sigma Aldrich - 700770

Packaging
50, 250 mg in glass bottle