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162214433 molecular structure
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2-{[(4-methoxyphenyl)methyl]amino}acetic acid hydrochloride

ChemBase ID: 120080
Molecular Formular: C10H14ClNO3
Molecular Mass: 231.67606
Monoisotopic Mass: 231.06622099
SMILES and InChIs

SMILES:
C(=O)(O)CNCc1ccc(cc1)OC.Cl
Canonical SMILES:
COc1ccc(cc1)CNCC(=O)O.Cl
InChI:
InChI=1S/C10H13NO3.ClH/c1-14-9-4-2-8(3-5-9)6-11-7-10(12)13;/h2-5,11H,6-7H2,1H3,(H,12,13);1H
InChIKey:
IXTVERUGIWJQQD-UHFFFAOYSA-N

Cite this record

CBID:120080 http://www.chembase.cn/molecule-120080.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[(4-methoxyphenyl)methyl]amino}acetic acid hydrochloride
IUPAC Traditional name
{[(4-methoxyphenyl)methyl]amino}acetic acid hydrochloride
Synonyms
2-((4-methoxybenzyl)amino)acetic acid hydrochloride
PubChem SID
162214433
PubChem CID
51051821

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 51051821 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.4269999  H Acceptors
H Donor LogD (pH = 5.5) -1.6194452 
LogD (pH = 7.4) -1.6216061  Log P -1.6194849 
Molar Refractivity 51.8538 cm3 Polarizability 20.415098 Å3
Polar Surface Area 58.56 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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