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1044553-58-3 molecular structure
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4-{12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosan-13-yl}morpholine

ChemBase ID: 141229
Molecular Formular: C24H40NO3P
Molecular Mass: 421.553061
Monoisotopic Mass: 421.27458078
SMILES and InChIs

SMILES:
C1CCC2C(C1)CCC1C2C2C3CCCCC3CCC2OP(O1)N1CCOCC1
Canonical SMILES:
O1CCN(CC1)P1OC2CCC3C(C2C2C(O1)CCC1C2CCCC1)CCCC3
InChI:
InChI=1S/C24H40NO3P/c1-3-7-19-17(5-1)9-11-21-23(19)24-20-8-4-2-6-18(20)10-12-22(24)28-29(27-21)25-13-15-26-16-14-25/h17-24H,1-16H2
InChIKey:
YEXACWBKUOEFKR-UHFFFAOYSA-N

Cite this record

CBID:141229 http://www.chembase.cn/molecule-141229.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosan-13-yl}morpholine
IUPAC Traditional name
4-{12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosan-13-yl}morpholine
Synonyms
(S)-(+)-(3,5-Dioxa-4-phosphacyclohepta[2,1-a;3,4-a′]dinaphthalen-4-yl)morpholine
(S)-(+)-(3,5-二氧杂-4-磷杂环庚二烯并[2,1-a;3,4-a′]二萘-4-基)吗啉
CAS Number
1044553-58-3
MDL Number
MFCD08276866
PubChem SID
24884740
162235464
PubChem CID
71310586

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
665487 external link Add to cart Please log in.
Data Source Data ID
PubChem 71310586 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.1714725  LogD (pH = 7.4) 4.7233815 
Log P 4.7382  Molar Refractivity 116.8591 cm3
Polarizability 46.88331 Å3 Polar Surface Area 30.93 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
233-239 °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
97% expand Show data source
Empirical Formula (Hill Notation)
C24H20NO3P expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 665487 external link
Packaging
100, 500 mg in glass bottle
2 g in glass bottle
Legal Information
Sold under license from DSM for research purposes only.
Application
DSM MonoPhos Family of Highly Efficient Privileged Ligands

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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