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82267-46-7 molecular structure
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2-amino-4-(4-methoxyphenyl)butanoic acid

ChemBase ID: 809531
Molecular Formular: C11H15NO3
Molecular Mass: 209.2417
Monoisotopic Mass: 209.10519335
SMILES and InChIs

SMILES:
C(=O)(C(CCc1ccc(cc1)OC)N)O
Canonical SMILES:
COc1ccc(cc1)CCC(C(=O)O)N
InChI:
InChI=1S/C11H15NO3/c1-15-9-5-2-8(3-6-9)4-7-10(12)11(13)14/h2-3,5-6,10H,4,7,12H2,1H3,(H,13,14)
InChIKey:
JADFNIWVWZWOFA-UHFFFAOYSA-N

Cite this record

CBID:809531 http://www.chembase.cn/molecule-809531.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-4-(4-methoxyphenyl)butanoic acid
IUPAC Traditional name
2-amino-4-(4-methoxyphenyl)butanoic acid
Synonyms
2-AMINO-4-(4-METHOXY-PHENYL)-BUTYRIC ACID
CAS Number
82267-46-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O27824 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O27824 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.9469552  H Acceptors
H Donor LogD (pH = 5.5) -0.8980132 
LogD (pH = 7.4) -0.9010008  Log P -0.8980296 
Molar Refractivity 56.1805 cm3 Polarizability 22.253819 Å3
Polar Surface Area 72.55 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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