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318270-07-4 molecular structure
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2-amino-2-(2,4,5-trimethoxyphenyl)acetic acid

ChemBase ID: 813139
Molecular Formular: C11H15NO5
Molecular Mass: 241.2405
Monoisotopic Mass: 241.09502259
SMILES and InChIs

SMILES:
C(C(=O)O)(c1c(cc(c(c1)OC)OC)OC)N
Canonical SMILES:
COc1cc(OC)c(cc1C(C(=O)O)N)OC
InChI:
InChI=1S/C11H15NO5/c1-15-7-5-9(17-3)8(16-2)4-6(7)10(12)11(13)14/h4-5,10H,12H2,1-3H3,(H,13,14)
InChIKey:
ZKAXXVUDFFMDMY-UHFFFAOYSA-N

Cite this record

CBID:813139 http://www.chembase.cn/molecule-813139.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-2-(2,4,5-trimethoxyphenyl)acetic acid
IUPAC Traditional name
amino(2,4,5-trimethoxyphenyl)acetic acid
Synonyms
AMINO-(2,4,5-TRIMETHOXY-PHENYL)-ACETIC ACID
CAS Number
318270-07-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O34093 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.4385183  H Acceptors
H Donor LogD (pH = 5.5) -1.9462587 
LogD (pH = 7.4) -1.9977384  Log P -1.9458458 
Molar Refractivity 59.7509 cm3 Polarizability 23.67129 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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