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960128-64-7 molecular structure
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(1R)-8-(diphenylphosphanyl)-1,2,3,4-tetrahydronaphthalen-1-amine

ChemBase ID: 136248
Molecular Formular: C22H22NP
Molecular Mass: 331.390541
Monoisotopic Mass: 331.14898634
SMILES and InChIs

SMILES:
c1ccc(cc1)P(c1ccccc1)c1cccc2c1[C@@H](CCC2)N
Canonical SMILES:
N[C@@H]1CCCc2c1c(ccc2)P(c1ccccc1)c1ccccc1
InChI:
InChI=1S/C22H22NP/c23-20-15-7-9-17-10-8-16-21(22(17)20)24(18-11-3-1-4-12-18)19-13-5-2-6-14-19/h1-6,8,10-14,16,20H,7,9,15,23H2/t20-/m1/s1
InChIKey:
KTWOFTBMHDQUEE-HXUWFJFHSA-N

Cite this record

CBID:136248 http://www.chembase.cn/molecule-136248.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R)-8-(diphenylphosphanyl)-1,2,3,4-tetrahydronaphthalen-1-amine
IUPAC Traditional name
(1R)-8-(diphenylphosphanyl)-1,2,3,4-tetrahydronaphthalen-1-amine
Synonyms
(R)-8-(Diphenylphosphino)-1,2,3,4-tetrahydronaphthalen-1-amine
(R)-1-Amino-8-diphenylphosphino-1,2,3,4-tetrahydronaphthalene
(R)-(-)-8-Diphenylphosphino-1,2,3,4-tetrahydro-1-naphthylamine
(R)-8-(二苯基膦)-1,2,3,4-四氢萘-1-胺
CAS Number
960128-64-7
MDL Number
MFCD16621442
PubChem SID
162230519
PubChem CID
71309688

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 71309688 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7778989  LogD (pH = 7.4) 3.161592 
Log P 5.0687  Molar Refractivity 102.2781 cm3
Polarizability 40.41284 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
120-127 °C expand Show data source
120-127°C expand Show data source
Optical Rotation
[α]22/D -55.0°, c = 0.5 in chloroform expand Show data source
-60 (c=0.5 in chloroform) expand Show data source
Storage Warning
Air Sensitive expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501 expand Show data source
Purity
97% expand Show data source
97+% expand Show data source
Empirical Formula (Hill Notation)
C22H22NP expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 716685 external link
Packaging
250 mg in glass bottle
Legal Information
Sold under license from Kanata Chemical Technologies Inc. for research purposes only.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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