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500696-02-6 molecular structure
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2-amino-2-(2,3,4-trimethoxyphenyl)acetic acid

ChemBase ID: 813141
Molecular Formular: C11H15NO5
Molecular Mass: 241.2405
Monoisotopic Mass: 241.09502259
SMILES and InChIs

SMILES:
C(C(=O)O)(c1c(c(c(cc1)OC)OC)OC)N
Canonical SMILES:
COc1c(OC)c(OC)ccc1C(C(=O)O)N
InChI:
InChI=1S/C11H15NO5/c1-15-7-5-4-6(8(12)11(13)14)9(16-2)10(7)17-3/h4-5,8H,12H2,1-3H3,(H,13,14)
InChIKey:
LESILKOTGOKBNZ-UHFFFAOYSA-N

Cite this record

CBID:813141 http://www.chembase.cn/molecule-813141.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-2-(2,3,4-trimethoxyphenyl)acetic acid
IUPAC Traditional name
amino(2,3,4-trimethoxyphenyl)acetic acid
Synonyms
AMINO-(2,3,4-TRIMETHOXY-PHENYL)-ACETIC ACID
CAS Number
500696-02-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O34096 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O34096 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.4628078  H Acceptors
H Donor LogD (pH = 5.5) -1.9462156 
LogD (pH = 7.4) -1.9955167  Log P -1.9458284 
Molar Refractivity 59.7509 cm3 Polarizability 23.673582 Å3
Polar Surface Area 91.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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