Home > Compound List > Compound details
5472-49-1 molecular structure
click picture or here to close

1-(3-chloropropyl)piperidine hydrochloride

ChemBase ID: 108776
Molecular Formular: C8H17Cl2N
Molecular Mass: 198.13328
Monoisotopic Mass: 197.07380491
SMILES and InChIs

SMILES:
Cl.ClCCCN1CCCCC1
Canonical SMILES:
ClCCCN1CCCCC1.Cl
InChI:
InChI=1S/C8H16ClN.ClH/c9-5-4-8-10-6-2-1-3-7-10;/h1-8H2;1H
InChIKey:
OBOBUDMMFXRNDO-UHFFFAOYSA-N

Cite this record

CBID:108776 http://www.chembase.cn/molecule-108776.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-chloropropyl)piperidine hydrochloride
IUPAC Traditional name
1-(3-chloropropyl)piperidine hydrochloride
Synonyms
N-(γ-CHLOROPROPYL)PIPERIDINE
1-(3-Chloropropyl)piperidine monohydrochloride
1-(3-Chloropropyl)piperidine hydrochloride
1-(3-氯丙基)哌啶 单盐酸盐
CAS Number
5472-49-1
EC Number
226-812-7
MDL Number
MFCD00012838
PubChem SID
24881625
162094610
PubChem CID
79624

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.5247977  LogD (pH = 7.4) -0.036499117 
Log P 1.7649852  Molar Refractivity 46.3388 cm3
Polarizability 18.075775 Å3 Polar Surface Area 3.24 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
219-223 °C(lit.) expand Show data source
RTECS
TM6498600 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
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
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C8H16ClN · HCl expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05208676 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 596310 external link
Packaging
10 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle