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6274-24-4 molecular structure
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2-(3-aminophenoxy)acetic acid

ChemBase ID: 123576
Molecular Formular: C8H9NO3
Molecular Mass: 167.16196
Monoisotopic Mass: 167.05824315
SMILES and InChIs

SMILES:
C(=O)(COc1cc(N)ccc1)O
Canonical SMILES:
OC(=O)COc1cccc(c1)N
InChI:
InChI=1S/C8H9NO3/c9-6-2-1-3-7(4-6)12-5-8(10)11/h1-4H,5,9H2,(H,10,11)
InChIKey:
OIWJQYPZFXSJRU-UHFFFAOYSA-N

Cite this record

CBID:123576 http://www.chembase.cn/molecule-123576.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-aminophenoxy)acetic acid
IUPAC Traditional name
3-aminophenoxyacetic acid
Synonyms
2-(3-aminophenoxy)acetic acid
(3-aminophenoxy)acetic acid
CAS Number
6274-24-4
MDL Number
MFCD00156916
PubChem SID
162217929
PubChem CID
235515

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 235515 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.7678552  H Acceptors
H Donor LogD (pH = 5.5) -1.1784695 
LogD (pH = 7.4) -2.7284899  Log P -0.525599 
Molar Refractivity 43.3062 cm3 Polarizability 16.382917 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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