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500103-26-4 molecular structure
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N,N-bis[(1R)-1-phenylethyl]-8,10-dioxa-9-phosphatricyclo[9.4.0.02,7]pentadecan-9-amine

ChemBase ID: 157488
Molecular Formular: C28H38NO2P
Molecular Mass: 451.580581
Monoisotopic Mass: 451.26401609
SMILES and InChIs

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?/m1/s1
InChIKey:
CQUYBOSJSJQSPE-WCLZDLNCSA-N

Cite this record

CBID:157488 http://www.chembase.cn/molecule-157488.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N,N-bis[(1R)-1-phenylethyl]-8,10-dioxa-9-phosphatricyclo[9.4.0.02,7]pentadecan-9-amine
IUPAC Traditional name
N,N-bis[(1R)-1-phenylethyl]-8,10-dioxa-9-phosphatricyclo[9.4.0.02,7]pentadecan-9-amine
Synonyms
BIPOL-A1(R)
(R,R)-N-(5,7-Diox-6-phosphadibenzo[a,c]cyclohepten-6-yl)bis(1-phenylethyl)amine
O,O′-(2,2′-Biphenyldiyl) N,N-bis[(R)-1-phenylethyl]phosphoramidite
N,N-Bis-[(R)-1-phenylethyl]dibenzo[d,f][1,3,2]dioxaphosphepin-6-amine
(R,R)-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[(R)-1-苯基乙基]亚磷酰胺
N,N-双-[(R)-1-苯基乙基]二苯并[d,f][1,3,2]二氧杂膦-6-胺
CAS Number
500103-26-4
MDL Number
MFCD08277032
PubChem SID
24845781
162251625
PubChem CID
71312518

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
04907 external link Add to cart Please log in.
Data Source Data ID
PubChem 71312518 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.1207294  LogD (pH = 7.4) 6.7904687 
Log P 7.561  Molar Refractivity 132.8534 cm3
Polarizability 52.853844 Å3 Polar Surface Area 21.7 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
99-102 °C expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥99.0% expand Show data source
Optical Purity
enantiomeric ratio: ≥97.0:3.0 expand Show data source
Empirical Formula (Hill Notation)
C28H26NO2P expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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