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40915-27-3 molecular structure
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2-[(3,4,5-trimethoxyphenyl)formamido]acetic acid

ChemBase ID: 119221
Molecular Formular: C12H15NO6
Molecular Mass: 269.2506
Monoisotopic Mass: 269.08993721
SMILES and InChIs

SMILES:
c1(c(cc(C(=O)NCC(=O)O)cc1OC)OC)OC
Canonical SMILES:
COc1cc(cc(c1OC)OC)C(=O)NCC(=O)O
InChI:
InChI=1S/C12H15NO6/c1-17-8-4-7(12(16)13-6-10(14)15)5-9(18-2)11(8)19-3/h4-5H,6H2,1-3H3,(H,13,16)(H,14,15)
InChIKey:
LPQDWMLZTWHXOE-UHFFFAOYSA-N

Cite this record

CBID:119221 http://www.chembase.cn/molecule-119221.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(3,4,5-trimethoxyphenyl)formamido]acetic acid
IUPAC Traditional name
[(3,4,5-trimethoxyphenyl)formamido]acetic acid
Synonyms
2-(3,4,5-trimethoxybenzamido)acetic acid
[(3,4,5-trimethoxybenzoyl)amino]acetic acid
CAS Number
40915-27-3
MDL Number
MFCD00089486
PubChem SID
162107425
PubChem CID
221611

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 221611 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.9352412  H Acceptors
H Donor LogD (pH = 5.5) -2.468706 
LogD (pH = 7.4) -3.4292629  Log P 0.052531686 
Molar Refractivity 65.5073 cm3 Polarizability 25.074648 Å3
Polar Surface Area 94.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.139 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

INTERNET

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