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1219080-77-9 molecular structure
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2-[bis(3R,5S,7s)-adamantan-1-ylphosphanyl]-N,N-dimethylaniline

ChemBase ID: 136658
Molecular Formular: C28H40NP
Molecular Mass: 421.597661
Monoisotopic Mass: 421.28983692
SMILES and InChIs

SMILES:
CN(c1c(cccc1)P([C@@]12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)[C@@]12C[C@H]3C[C@@H](C1)C[C@H](C2)C3)C
Canonical SMILES:
CN(c1ccccc1P([C@]12C[C@@H]3C[C@@H](C2)C[C@@H](C1)C3)[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)C
InChI:
InChI=1S/C28H40NP/c1-29(2)25-5-3-4-6-26(25)30(27-13-19-7-20(14-27)9-21(8-19)15-27)28-16-22-10-23(17-28)12-24(11-22)18-28/h3-6,19-24H,7-18H2,1-2H3/t19-,20+,21-,22-,23+,24-,27-,28-
InChIKey:
MILNYLCUWRWYBI-XMCXLQRDSA-N

Cite this record

CBID:136658 http://www.chembase.cn/molecule-136658.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[bis(3R,5S,7s)-adamantan-1-ylphosphanyl]-N,N-dimethylaniline
IUPAC Traditional name
2-[bis(3R,5S,7s)-adamantan-1-ylphosphanyl]-N,N-dimethylaniline
Synonyms
2-(Di-1-adamantylphosphino)-N,N-dimethylaniline
2-(Di-1-adamantylphosphino)dimethylaminobenzene
2-[Bis(tricyclo[3.3.1.13,7]dec-1-yl)phosphino]-N,N-dimethylbenzeneamine
Me-Dalphos
Di(1-adamantyl)-2-dimethylaminophenylphosphine
CAS Number
1219080-77-9
MDL Number
MFCD17018758
PubChem SID
162230928
PubChem CID
45278337

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
751413 external link Add to cart Please log in.
Data Source Data ID
PubChem 45278337 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.1723638  LogD (pH = 7.4) 5.230045 
Log P 5.4458  Molar Refractivity 127.7299 cm3
Polarizability 50.370964 Å3 Polar Surface Area 3.24 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
237-242 °C expand Show data source
Ligand For
Buchwald-Hartwig Cross Coupling Reaction expand Show data source
MSDS Link
Download expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C28H40NP expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 751413 external link
包装
1 g in glass bottle
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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