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1135818-94-8 molecular structure
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2-amino-2-(3-phenoxyphenyl)acetic acid hydrochloride

ChemBase ID: 256932
Molecular Formular: C14H14ClNO3
Molecular Mass: 279.71886
Monoisotopic Mass: 279.06622099
SMILES and InChIs

SMILES:
C(=O)(C(c1cc(Oc2ccccc2)ccc1)N)O.Cl
Canonical SMILES:
OC(=O)C(c1cccc(c1)Oc1ccccc1)N.Cl
InChI:
InChI=1S/C14H13NO3.ClH/c15-13(14(16)17)10-5-4-8-12(9-10)18-11-6-2-1-3-7-11;/h1-9,13H,15H2,(H,16,17);1H
InChIKey:
ZFTQWOUFDHIALJ-UHFFFAOYSA-N

Cite this record

CBID:256932 http://www.chembase.cn/molecule-256932.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-2-(3-phenoxyphenyl)acetic acid hydrochloride
IUPAC Traditional name
amino(3-phenoxyphenyl)acetic acid hydrochloride
Synonyms
amino(3-phenoxyphenyl)acetic acid hydrochloride
CAS Number
1135818-94-8
MDL Number
MFCD07371459
PubChem SID
164312842
PubChem CID
24730364

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 24730364 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polar Surface Area 72.55 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 1.6657948 
H Acceptors H Donor
LogD (pH = 5.5) 0.027013512  LogD (pH = 7.4) 0.009254413 
Log P 0.02705821  Molar Refractivity 66.6021 cm3
Polarizability 26.367619 Å3

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
184 - 186°C expand Show data source
Hydrophobicity(logP)
0.403 expand Show data source
Purity
95% expand Show data source
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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