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1197-55-3 molecular structure
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2-(4-aminophenyl)acetic acid

ChemBase ID: 15089
Molecular Formular: C8H9NO2
Molecular Mass: 151.16256
Monoisotopic Mass: 151.06332853
SMILES and InChIs

SMILES:
C(C(=O)O)c1ccc(cc1)N
Canonical SMILES:
OC(=O)Cc1ccc(cc1)N
InChI:
InChI=1S/C8H9NO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5,9H2,(H,10,11)
InChIKey:
CSEWAUGPAQPMDC-UHFFFAOYSA-N

Cite this record

CBID:15089 http://www.chembase.cn/molecule-15089.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-aminophenyl)acetic acid
IUPAC Traditional name
benzeneacetic acid, 4-amino-
Synonyms
4-Aminophenylacetic acid
4-(Aminophenyl)acetic acid
2-(4-aminophenyl)acetic acid
4-Aminobenzeneacetic Acid
4-Aminophenylacetic Acid
NSC 7929
p-Aminophenylacetic Acid
Desacetyl Actarit
4-Aminophenylacetic acid
4-氨基苯乙酸
对氨基苯乙酸
CAS Number
1197-55-3
EC Number
214-828-7
MDL Number
MFCD00007916
Beilstein Number
2208094
Merck Index
14463
PubChem SID
24891178
160978396
PubChem CID
14533

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3917966  H Acceptors
H Donor LogD (pH = 5.5) -0.31137174 
LogD (pH = 7.4) -1.8528342  Log P -0.115898915 
Molar Refractivity 42.066 cm3 Polarizability 15.668244 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
201 °C (dec.)(lit.) expand Show data source
201°C(dec) expand Show data source
ca 201°C dec. expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
RTECS
AF3550000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
H2NC6H4CH2CO2H expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - A71352 external link
Packaging
25, 100 g in poly bottle
5 g in glass bottle
Toronto Research Chemicals - D288665 external link
It is a non-translocated competitive inhibitor of the epithelial peptide transporter PepT1.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Meredith D., et al.: J. Physiology, 512, 629 (1998)
  • • Temple, C.S., et al.: J. Biol. Chem., 273, 20 (1998)
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PATENTS

PATENTS

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INTERNET

INTERNET

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