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103831-11-4 molecular structure
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pyrrolidin-3-amine dihydrochloride

ChemBase ID: 146658
Molecular Formular: C4H12Cl2N2
Molecular Mass: 159.05748
Monoisotopic Mass: 158.03775375
SMILES and InChIs

SMILES:
C1CNCC1N.Cl.Cl
Canonical SMILES:
NC1CNCC1.Cl.Cl
InChI:
InChI=1S/C4H10N2.2ClH/c5-4-1-2-6-3-4;;/h4,6H,1-3,5H2;2*1H
InChIKey:
NJPNCMOUEXEGBL-UHFFFAOYSA-N

Cite this record

CBID:146658 http://www.chembase.cn/molecule-146658.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pyrrolidin-3-amine dihydrochloride
IUPAC Traditional name
pyrrolidin-3-amine dihydrochloride
Synonyms
3-Aminopyrrolidine dihydrochloride
3-aminopyrrolidine dihydrochloride
Pyrrolidin-3-amine dihydrochloride
3-氨基吡咯烷 二盐酸盐
CAS Number
103831-11-4
MDL Number
MFCD00059018
MFCD00060176
PubChem SID
24865261
162240851
PubChem CID
16212596

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -6.116508  LogD (pH = 7.4) -4.3484693 
Log P -1.0416604  Molar Refractivity 25.2098 cm3
Polarizability 10.427217 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
>300 °C(lit.) 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
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C4H10N2 · 2HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 404624 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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