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36873-96-8 molecular structure
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2,3,5-trimethoxybenzoic acid

ChemBase ID: 796173
Molecular Formular: C10H12O5
Molecular Mass: 212.19928
Monoisotopic Mass: 212.06847348
SMILES and InChIs

SMILES:
c1(C(=O)O)c(c(cc(c1)OC)OC)OC
Canonical SMILES:
COc1cc(OC)c(c(c1)C(=O)O)OC
InChI:
InChI=1S/C10H12O5/c1-13-6-4-7(10(11)12)9(15-3)8(5-6)14-2/h4-5H,1-3H3,(H,11,12)
InChIKey:
SRLTVIITBRPPCB-UHFFFAOYSA-N

Cite this record

CBID:796173 http://www.chembase.cn/molecule-796173.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3,5-trimethoxybenzoic acid
IUPAC Traditional name
2,3,5-trimethoxybenzoic acid
Synonyms
2,3,5-triMethoxybenzoic acid
CAS Number
36873-96-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O1766 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O1766 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2267053  H Acceptors
H Donor LogD (pH = 5.5) -1.094355 
LogD (pH = 7.4) -2.2828102  Log P 1.157815 
Molar Refractivity 52.7038 cm3 Polarizability 20.298517 Å3
Polar Surface Area 64.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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