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910443-91-3 molecular structure
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3-amino-2-[(3-methoxyphenyl)methyl]propanoic acid

ChemBase ID: 809896
Molecular Formular: C11H15NO3
Molecular Mass: 209.2417
Monoisotopic Mass: 209.10519335
SMILES and InChIs

SMILES:
C(=O)(C(Cc1cc(ccc1)OC)CN)O
Canonical SMILES:
NCC(C(=O)O)Cc1cccc(c1)OC
InChI:
InChI=1S/C11H15NO3/c1-15-10-4-2-3-8(6-10)5-9(7-12)11(13)14/h2-4,6,9H,5,7,12H2,1H3,(H,13,14)
InChIKey:
HXDSATIGKVSJSL-UHFFFAOYSA-N

Cite this record

CBID:809896 http://www.chembase.cn/molecule-809896.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-2-[(3-methoxyphenyl)methyl]propanoic acid
IUPAC Traditional name
3-amino-2-[(3-methoxyphenyl)methyl]propanoic acid
Synonyms
2-AMINOMETHYL-3-(3-METHOXY-PHENYL)-PROPIONIC ACID
CAS Number
910443-91-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O28192 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 3.7326899  H Acceptors
H Donor LogD (pH = 5.5) -1.2154087 
LogD (pH = 7.4) -1.2100953  Log P -1.2097794 
Molar Refractivity 56.4365 cm3 Polarizability 22.253735 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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