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320589-77-3 molecular structure
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hydrogen piperidin-4-one hydrate chloride

ChemBase ID: 294479
Molecular Formular: C5H11ClNO2-
Molecular Mass: 152.59934
Monoisotopic Mass: 152.04783128
SMILES and InChIs

SMILES:
C1C(=O)CCNC1.[Cl-].O
Canonical SMILES:
O=C1CCNCC1.O.[Cl-]
InChI:
InChI=1S/C5H9NO.ClH.H2O/c7-5-1-3-6-4-2-5;;/h6H,1-4H2;1H;1H2/p-1
InChIKey:
SXWRTZOXMUOJER-UHFFFAOYSA-M

Cite this record

CBID:294479 http://www.chembase.cn/molecule-294479.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
hydrogen piperidin-4-one hydrate chloride
IUPAC Traditional name
hydrogen 4-piperidinone hydrate chloride
Synonyms
Piperidin-4-one hydrochloride hydrate
CAS Number
320589-77-3
MDL Number
MFCD00012776
PubChem SID
180680010
PubChem CID
21952595

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD9642 Please log in.
Data Source Data ID
PubChem 21952595 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.855536  H Acceptors
H Donor LogD (pH = 5.5) -2.751681 
LogD (pH = 7.4) -1.0187186  Log P -0.20991515 
Molar Refractivity 27.1688 cm3 Polarizability 10.811152 Å3
Polar Surface Area 29.1 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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