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117011-70-8 molecular structure
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2-(4-aminophenoxy)-2-methylpropanoic acid

ChemBase ID: 79312
Molecular Formular: C10H13NO3
Molecular Mass: 195.21512
Monoisotopic Mass: 195.08954328
SMILES and InChIs

SMILES:
O(c1ccc(cc1)N)C(C(=O)O)(C)C
Canonical SMILES:
OC(=O)C(Oc1ccc(cc1)N)(C)C
InChI:
InChI=1S/C10H13NO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,11H2,1-2H3,(H,12,13)
InChIKey:
JTARICLTMYASES-UHFFFAOYSA-N

Cite this record

CBID:79312 http://www.chembase.cn/molecule-79312.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-aminophenoxy)-2-methylpropanoic acid
IUPAC Traditional name
2-(4-aminophenoxy)-2-methylpropanoic acid
Synonyms
2-(4-aminophenoxy)-2-methylpropanoic acid
CAS Number
117011-70-8
MDL Number
MFCD00084883
PubChem SID
162044075
PubChem CID
2774958

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR21768 external link Add to cart Please log in.
Data Source Data ID
PubChem 2774958 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7832837  H Acceptors
H Donor LogD (pH = 5.5) -0.10317075 
LogD (pH = 7.4) -1.6599461  Log P 0.2668794 
Molar Refractivity 52.5134 cm3 Polarizability 20.043016 Å3
Polar Surface Area 72.55 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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