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318270-08-5 molecular structure
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2-amino-2-(4-ethylphenyl)acetic acid

ChemBase ID: 280827
Molecular Formular: C10H13NO2
Molecular Mass: 179.21572
Monoisotopic Mass: 179.09462866
SMILES and InChIs

SMILES:
C(=O)(C(c1ccc(cc1)CC)N)O
Canonical SMILES:
CCc1ccc(cc1)C(C(=O)O)N
InChI:
InChI=1S/C10H13NO2/c1-2-7-3-5-8(6-4-7)9(11)10(12)13/h3-6,9H,2,11H2,1H3,(H,12,13)
InChIKey:
PWKCANDKDKPYIT-UHFFFAOYSA-N

Cite this record

CBID:280827 http://www.chembase.cn/molecule-280827.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-2-(4-ethylphenyl)acetic acid
IUPAC Traditional name
amino(4-ethylphenyl)acetic acid
Synonyms
amino(4-ethylphenyl)acetic acid
2-AMINO-2-(4-ETHYLPHENYL)ACETIC ACID
CAS Number
318270-08-5
MDL Number
MFCD02662425
PubChem SID
180666358
PubChem CID
3426385

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3426385 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.4201539  H Acceptors
H Donor LogD (pH = 5.5) -0.5133877 
LogD (pH = 7.4) -0.5263431  Log P -0.5135538 
Molar Refractivity 50.0035 cm3 Polarizability 19.646145 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
219 - 221°C expand Show data source
Hydrophobicity(logP)
-0.667 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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