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389130-06-7 molecular structure
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N,N-dimethyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosan-13-amine

ChemBase ID: 141330
Molecular Formular: C22H38NO2P
Molecular Mass: 379.516381
Monoisotopic Mass: 379.26401609
SMILES and InChIs

SMILES:
CN(C)P1OC2CCC3CCCCC3C2C2C3CCCCC3CCC2O1
Canonical SMILES:
CN(P1OC2CCC3C(C2C2C(O1)CCC1C2CCCC1)CCCC3)C
InChI:
InChI=1S/C22H38NO2P/c1-23(2)26-24-19-13-11-15-7-3-5-9-17(15)21(19)22-18-10-6-4-8-16(18)12-14-20(22)25-26/h15-22H,3-14H2,1-2H3
InChIKey:
LDNJQMOJONDRRB-UHFFFAOYSA-N

Cite this record

CBID:141330 http://www.chembase.cn/molecule-141330.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N,N-dimethyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosan-13-amine
IUPAC Traditional name
N,N-dimethyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosan-13-amine
Synonyms
(11bS)-N,N-dimethyl-8,9,10,11,12,13,14,15-octahydrodinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-amine
(S)-MonoPhos®
(S)-(+)-(3,5-Dioxa-4-phosphacyclohepta[2,1-a;3,4- a′]dinaphthalen-4-yl)dimethylamine
(R)-MonoPhos®
(R)-(-)-(3,5-Dioxa-4-phosphacyclohepta[2,1-a:3,4-a′]dinaphthalen-4-yl)dimethylamine
(11bS)-N,N-二甲基-8,9,10,11,12,13,14,15-八氢二萘并[2,1-d:1′,2′-f][1,3,2]二噁磷杂庚英-4-胺
(S)-磷酸苯丙胺
(S)-(+)-(3,5-二氧-4-磷-环庚并[2,1-a;3,4- a′]二萘-4-基)二甲胺
(R)-磷酸苯丙胺
(R)-(-)-(3,5-二氧-4-磷-环庚并[2,1-a:3,4-a′]二萘-4-基)二甲胺
CAS Number
389130-06-7
185449-80-3
157488-65-8
MDL Number
MFCD03426988
MFCD04117692
PubChem SID
24884968
24884967
162235564
PubChem CID
71310602

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 71310602 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1833706  LogD (pH = 7.4) 4.769755 
Log P 5.0808  Molar Refractivity 107.7846 cm3
Polarizability 43.234272 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
190 °C (dec.) expand Show data source
86-94 °C expand Show data source
Optical Rotation
[α]22/D -282.0°, c = 1 in chloroform expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
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)
C22H18NO2P expand Show data source
C22H26NO2P expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 668206 external link
Packaging
1, 5 g in glass bottle
250 mg in glass bottle
Legal Information
Sold under license from DSM for research purposes only.
MonoPhos is a registered trademark of DSM IP Assets B.V.
Application
DSM MonoPhos Family of Highly Efficient Privileged Ligands
Sigma Aldrich - 685569 external link
Packaging
100, 500 mg in glass bottle
Legal Information
Sold under license from DSM for research purposes only.
Application
DSM MonoPhos Family of Highly Efficient Privileged Ligands
Sigma Aldrich - 668192 external link
Packaging
1, 5 g in glass bottle
250 mg in glass bottle
Legal Information
Sold under license from DSM for research purposes only.
MonoPhos is a registered trademark of DSM IP Assets B.V.
Application
DSM MonoPhos Family of Highly Efficient Privileged Ligands

REFERENCES

REFERENCES

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PATENTS

PATENTS

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