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128311-06-8 molecular structure
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(3S)-N-[(1R)-1-phenylethyl]-1-azabicyclo[2.2.2]octan-3-amine dihydrochloride

ChemBase ID: 148575
Molecular Formular: C15H24Cl2N2
Molecular Mass: 303.27046
Monoisotopic Mass: 302.13165414
SMILES and InChIs

SMILES:
C[C@@H](N[C@H]1[C@H]2CCN(C1)CC2)c1ccccc1.Cl.Cl
Canonical SMILES:
C[C@H](c1ccccc1)N[C@@H]1CN2CC[C@H]1CC2.Cl.Cl
InChI:
InChI=1S/C15H22N2.2ClH/c1-12(13-5-3-2-4-6-13)16-15-11-17-9-7-14(15)8-10-17;;/h2-6,12,14-16H,7-11H2,1H3;2*1H/t12-,15-;;/m1../s1
InChIKey:
BABMCKVVGDIUCA-DGPOFWGLSA-N

Cite this record

CBID:148575 http://www.chembase.cn/molecule-148575.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-N-[(1R)-1-phenylethyl]-1-azabicyclo[2.2.2]octan-3-amine dihydrochloride
IUPAC Traditional name
(3S)-N-[(1R)-1-phenylethyl]-1-azabicyclo[2.2.2]octan-3-amine dihydrochloride
Synonyms
(-)-N-(1(R)-Phenylethyl)-1-azabicyclo[2.2.2]octan-3(S)-amine dihydrochloride
(-)-N-(1(R)-苯乙基)-1-氮杂双环[2.2.2]辛基-3(S)-胺 二盐酸盐
CAS Number
128311-06-8
MDL Number
MFCD10565648
PubChem SID
24872254
162242750
PubChem CID
15616359

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
487244 external link Add to cart Please log in.
Data Source Data ID
PubChem 15616359 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.7628889  LogD (pH = 7.4) -0.019679055 
Log P 2.3238187  Molar Refractivity 71.6951 cm3
Polarizability 28.5506 Å3 Polar Surface Area 15.27 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
285 °C (dec.)(lit.) expand Show data source
Optical Rotation
[α]22/D -2°, c = 2 in chloroform 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
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C15H22N2 · 2HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 487244 external link
Packaging
10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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