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1210494-26-0 molecular structure
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methyl 4-amino-1-[(4-chlorophenyl)methyl]piperidine-4-carboxylate dihydrochloride

ChemBase ID: 68096
Molecular Formular: C14H21Cl3N2O2
Molecular Mass: 355.68774
Monoisotopic Mass: 354.06686096
SMILES and InChIs

SMILES:
N1(CCC(CC1)(C(=O)OC)N)Cc1ccc(cc1)Cl.Cl.Cl
Canonical SMILES:
COC(=O)C1(N)CCN(CC1)Cc1ccc(cc1)Cl.Cl.Cl
InChI:
InChI=1S/C14H19ClN2O2.2ClH/c1-19-13(18)14(16)6-8-17(9-7-14)10-11-2-4-12(15)5-3-11;;/h2-5H,6-10,16H2,1H3;2*1H
InChIKey:
LTUTUBUEURQDLJ-UHFFFAOYSA-N

Cite this record

CBID:68096 http://www.chembase.cn/molecule-68096.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-amino-1-[(4-chlorophenyl)methyl]piperidine-4-carboxylate dihydrochloride
IUPAC Traditional name
methyl 4-amino-1-[(4-chlorophenyl)methyl]piperidine-4-carboxylate dihydrochloride
Synonyms
Methyl 4-amino-1-(4-chlorobenzyl)piperidine-4-carboxylate dihydrochloride
CAS Number
1210494-26-0
MDL Number
MFCD08543515
PubChem SID
162033828
PubChem CID
45789709

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.9511285  LogD (pH = 7.4) 0.9999306 
Log P 1.5818895  Molar Refractivity 75.6808 cm3
Polarizability 30.01398 Å3 Polar Surface Area 55.56 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
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
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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