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200267-75-0 molecular structure
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(2S)-1-phenyl-3-(pyrrolidin-1-yl)propan-2-amine

ChemBase ID: 141693
Molecular Formular: C13H20N2
Molecular Mass: 204.3113
Monoisotopic Mass: 204.16264865
SMILES and InChIs

SMILES:
c1ccc(cc1)C[C@@H](CN1CCCC1)N
Canonical SMILES:
N[C@@H](Cc1ccccc1)CN1CCCC1
InChI:
InChI=1S/C13H20N2/c14-13(11-15-8-4-5-9-15)10-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11,14H2/t13-/m0/s1
InChIKey:
YDLCAQYNXGDYTM-ZDUSSCGKSA-N

Cite this record

CBID:141693 http://www.chembase.cn/molecule-141693.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-1-phenyl-3-(pyrrolidin-1-yl)propan-2-amine
IUPAC Traditional name
(2S)-1-phenyl-3-(pyrrolidin-1-yl)propan-2-amine
Synonyms
(S)-2-Phenyl-1-pyrrolidin-1-ylmethyl-ethylamine
(S)-α-(Phenylmethyl)-1-pyrrolidinethanamine
(S)-2-Phenyl-1-pyrrolidin-1-ylmethyl-ethylamine
(S)-2-苯基-1-吡咯烷-1-基甲基-乙胺
(S)-α-(苯甲基)-1-吡咯烷乙胺
CAS Number
200267-75-0
MDL Number
MFCD05863902
Beilstein Number
10160096
PubChem SID
162235927
PubChem CID
22689565

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 22689565 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.8880432  LogD (pH = 7.4) -0.5570347 
Log P 1.8718845  Molar Refractivity 64.5167 cm3
Polarizability 25.521936 Å3 Polar Surface Area 29.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Optical Rotation
[α]/D +5.0±1.0°, c = 1 in methanol expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338-P310 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥95.5% (GC) expand Show data source
95.5-104.5% (NT) expand Show data source
96% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C13H20N2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 713368 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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