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334618-23-4 molecular structure
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(3R)-piperidin-3-amine dihydrochloride

ChemBase ID: 68730
Molecular Formular: C5H14Cl2N2
Molecular Mass: 173.08406
Monoisotopic Mass: 172.05340382
SMILES and InChIs

SMILES:
N1C[C@@H](CCC1)N.Cl.Cl
Canonical SMILES:
N[C@@H]1CCCNC1.Cl.Cl
InChI:
InChI=1S/C5H12N2.2ClH/c6-5-2-1-3-7-4-5;;/h5,7H,1-4,6H2;2*1H/t5-;;/m1../s1
InChIKey:
GGPNYXIOFZLNKW-ZJIMSODOSA-N

Cite this record

CBID:68730 http://www.chembase.cn/molecule-68730.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R)-piperidin-3-amine dihydrochloride
IUPAC Traditional name
(3R)-piperidin-3-amine dihydrochloride
Synonyms
(3R)-Piperidin-3-amine dihydrochloride
(3R)-3-Aminopiperidine dihydrochloride
(R)-(-)-3-Aminopiperidine dihydrochloride
(R)-3-Piperidinamine dihydrochloride
(R)-(-)-3-Aminopiperidine dihydrochloride
(R)-3-Piperidinamine 二盐酸盐
(R)-(-)-3-氨基哌啶 二盐酸盐
(R)-(-)-3-氨基哌啶二盐酸盐
CAS Number
334618-23-4
MDL Number
MFCD06799458
PubChem SID
24849601
162034460
24884789
PubChem CID
16211333

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -5.5423007  LogD (pH = 7.4) -3.3890278 
Log P -0.5242977  Molar Refractivity 29.8544 cm3
Polarizability 12.272833 Å3 Polar Surface Area 38.05 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
190-195 °C expand Show data source
190-195°C expand Show data source
205-209 °C expand Show data source
ca 210°C dec. expand Show data source
Optical Rotation
[α]/D -2.0±0.5°, c = 1 in H2O expand Show data source
-1.6 (c=1 in water) expand Show data source
Storage Warning
Harmful/Irritant/Moisture Sensitive/Store under Argon expand Show data source
Hygroscopic expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) 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
2 expand Show data source
Risk Statements
22-37/38-41 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
26-39 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H315-H318-H335 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥98.0% (GC) expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Optical Purity
enantiomeric ratio: 95:5 (GC) expand Show data source
Empirical Formula (Hill Notation)
C5H12N2 · 2HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 666297 external link
Packaging
1 g in glass bottle
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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