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162214434 molecular structure
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3-{[(3,4-dimethoxyphenyl)methyl]amino}propanoic acid hydrochloride

ChemBase ID: 120081
Molecular Formular: C12H18ClNO4
Molecular Mass: 275.72862
Monoisotopic Mass: 275.09243574
SMILES and InChIs

SMILES:
C(=O)(CCNCc1cc(c(cc1)OC)OC)O.Cl
Canonical SMILES:
COc1cc(CNCCC(=O)O)ccc1OC.Cl
InChI:
InChI=1S/C12H17NO4.ClH/c1-16-10-4-3-9(7-11(10)17-2)8-13-6-5-12(14)15;/h3-4,7,13H,5-6,8H2,1-2H3,(H,14,15);1H
InChIKey:
JYIRJECXQKIQNZ-UHFFFAOYSA-N

Cite this record

CBID:120081 http://www.chembase.cn/molecule-120081.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{[(3,4-dimethoxyphenyl)methyl]amino}propanoic acid hydrochloride
IUPAC Traditional name
3-{[(3,4-dimethoxyphenyl)methyl]amino}propanoic acid hydrochloride
Synonyms
3-((3,4-dimethoxybenzyl)amino)propanoic acid hydrochloride
PubChem SID
162214434
PubChem CID
51051822

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 51051822 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.8901715  H Acceptors
H Donor LogD (pH = 5.5) -1.5410451 
LogD (pH = 7.4) -1.543354  Log P -1.5405288 
Molar Refractivity 63.0164 cm3 Polarizability 24.78899 Å3
Polar Surface Area 67.79 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Salt Data
HCl expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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