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20218-55-7 molecular structure
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methyl[(1S)-1-(naphthalen-1-yl)ethyl]amine

ChemBase ID: 138808
Molecular Formular: C13H15N
Molecular Mass: 185.2649
Monoisotopic Mass: 185.12044949
SMILES and InChIs

SMILES:
C[C@@H](c1cccc2c1cccc2)NC
Canonical SMILES:
CN[C@H](c1cccc2c1cccc2)C
InChI:
InChI=1S/C13H15N/c1-10(14-2)12-9-5-7-11-6-3-4-8-13(11)12/h3-10,14H,1-2H3/t10-/m0/s1
InChIKey:
YYETYHLXPGYQPZ-JTQLQIEISA-N

Cite this record

CBID:138808 http://www.chembase.cn/molecule-138808.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl[(1S)-1-(naphthalen-1-yl)ethyl]amine
IUPAC Traditional name
methyl[(1S)-1-(naphthalen-1-yl)ethyl]amine
Synonyms
(S)-(-)-N-Methyl-1-(1-naphthyl)ethylamine
(S)-(-)-N-甲基-1-(1-萘基)乙基胺
CAS Number
20218-55-7
MDL Number
MFCD00137642
PubChem SID
162233059
24869861
PubChem CID
16213038

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
461482 external link Add to cart Please log in.
Data Source Data ID
PubChem 16213038 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.28379753  LogD (pH = 7.4) 0.38099527 
Log P 2.9376464  Molar Refractivity 60.175 cm3
Polarizability 25.086279 Å3 Polar Surface Area 12.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
203 °C(lit.) expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
Density
1.04 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.605(lit.) expand Show data source
Optical Rotation
[α]23/D -89°, c = 4 in ethanol 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
26-36 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
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
97% expand Show data source
Linear Formula
C10H7CH(CH3)NHCH3 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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