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946409-40-1 molecular structure
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1-(pyridin-3-ylmethyl)piperidine-4-carboxylic acid dihydrochloride

ChemBase ID: 15700
Molecular Formular: C12H18Cl2N2O2
Molecular Mass: 293.18952
Monoisotopic Mass: 292.07453319
SMILES and InChIs

SMILES:
c1ncc(cc1)CN1CCC(CC1)C(=O)O.Cl.Cl
Canonical SMILES:
OC(=O)C1CCN(CC1)Cc1cccnc1.Cl.Cl
InChI:
InChI=1S/C12H16N2O2.2ClH/c15-12(16)11-3-6-14(7-4-11)9-10-2-1-5-13-8-10;;/h1-2,5,8,11H,3-4,6-7,9H2,(H,15,16);2*1H
InChIKey:
FLINLLCJYJQIIY-UHFFFAOYSA-N

Cite this record

CBID:15700 http://www.chembase.cn/molecule-15700.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(pyridin-3-ylmethyl)piperidine-4-carboxylic acid dihydrochloride
IUPAC Traditional name
1-(pyridin-3-ylmethyl)piperidine-4-carboxylic acid dihydrochloride
Synonyms
1-(Pyridin-3-ylmethyl)piperidine-4-carboxylic acid dihydrochloride
1-(pyrid-3-ylmethyl)piperidine-4-carboxylic acid dihydrochloride
1-(Pyridin-3-ylmethyl)piperidine-4-carboxylic acid dihydrochloride 95%
CAS Number
946409-40-1
MDL Number
MFCD06801260
PubChem SID
160979007
PubChem CID
42935493

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.683202  H Acceptors
H Donor LogD (pH = 5.5) -1.9629862 
LogD (pH = 7.4) -1.9759879  Log P -1.9597393 
Molar Refractivity 60.8257 cm3 Polarizability 23.6287 Å3
Polar Surface Area 53.43 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-2.115 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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