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5382-23-0 molecular structure
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4-chloro-1-methylpiperidine hydrochloride

ChemBase ID: 91300
Molecular Formular: C6H13Cl2N
Molecular Mass: 170.08012
Monoisotopic Mass: 169.04250478
SMILES and InChIs

SMILES:
N1(CCC(CC1)Cl)C.Cl
Canonical SMILES:
CN1CCC(CC1)Cl.Cl
InChI:
InChI=1S/C6H12ClN.ClH/c1-8-4-2-6(7)3-5-8;/h6H,2-5H2,1H3;1H
InChIKey:
QDOJNWFOCOWAPO-UHFFFAOYSA-N

Cite this record

CBID:91300 http://www.chembase.cn/molecule-91300.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-1-methylpiperidine hydrochloride
IUPAC Traditional name
4-chloro-1-methylpiperidine hydrochloride
Synonyms
N-Methyl-4-chloropiperidine Hydrochloride
1-Methyl-4-chloropiperidine Hydrochloride
4-Chloro-1-methylpiperidine Hydrochloride
4-Chloro-1-methylpiperidine hydrochloride
4-Chloro-1-methylpiperidine hydrochloride 97%
4-氯-1-甲基哌啶 盐酸盐
CAS Number
5382-23-0
EC Number
226-375-2
MDL Number
MFCD00012834
Beilstein Number
3677071
PubChem SID
162078004
24855190
24892800
PubChem CID
3034158

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3034158 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.0713289  LogD (pH = 7.4) -0.33435145 
Log P 0.8628209  Molar Refractivity 36.7634 cm3
Polarizability 14.397297 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)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Water expand Show data source
Apperance
White to Off-White Solid expand Show data source
Melting Point
158-160°C expand Show data source
158-162 °C expand Show data source
158-162 °C(lit.) expand Show data source
163-165°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
Storage Warning
Irritant 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
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥97.0% (AT) expand Show data source
99% expand Show data source
Grade
technical expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C6H12ClN · HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - C56301 external link
Packaging
25, 100 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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