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71486-53-8 molecular structure
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hydrogen methyl 4-oxopiperidine-3-carboxylate chloride

ChemBase ID: 286772
Molecular Formular: C7H11ClNO3-
Molecular Mass: 192.62014
Monoisotopic Mass: 192.0427459
SMILES and InChIs

SMILES:
COC(=O)C1C(=O)CCNC1.[Cl-]
Canonical SMILES:
COC(=O)C1CNCCC1=O.[Cl-]
InChI:
InChI=1S/C7H11NO3.ClH/c1-11-7(10)5-4-8-3-2-6(5)9;/h5,8H,2-4H2,1H3;1H/p-1
InChIKey:
NMAACQILAGCQPR-UHFFFAOYSA-M

Cite this record

CBID:286772 http://www.chembase.cn/molecule-286772.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
hydrogen methyl 4-oxopiperidine-3-carboxylate chloride
IUPAC Traditional name
hydrogen methyl 4-oxopiperidine-3-carboxylate chloride
Synonyms
Methyl 4-oxo-3-piperidinecarboxylate hydrochloride
CAS Number
71486-53-8
MDL Number
MFCD00012769
PubChem SID
180672303
PubChem CID
73994917

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD139056 Please log in.
Data Source Data ID
PubChem 73994917 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.545738  H Acceptors
H Donor LogD (pH = 5.5) -1.6759211 
LogD (pH = 7.4) -0.3249138  Log P -0.32934222 
Molar Refractivity 38.2296 cm3 Polarizability 15.320761 Å3
Polar Surface Area 55.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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