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50670-83-2 molecular structure
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2-amino-5-acetamidobenzoic acid

ChemBase ID: 180145
Molecular Formular: C9H10N2O3
Molecular Mass: 194.1873
Monoisotopic Mass: 194.06914219
SMILES and InChIs

SMILES:
c1(C(=O)O)c(ccc(c1)NC(=O)C)N
Canonical SMILES:
CC(=O)Nc1ccc(c(c1)C(=O)O)N
InChI:
InChI=1S/C9H10N2O3/c1-5(12)11-6-2-3-8(10)7(4-6)9(13)14/h2-4H,10H2,1H3,(H,11,12)(H,13,14)
InChIKey:
GSOHXJQXAKNJES-UHFFFAOYSA-N

Cite this record

CBID:180145 http://www.chembase.cn/molecule-180145.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-5-acetamidobenzoic acid
IUPAC Traditional name
2-amino-5-acetamidobenzoic acid
Synonyms
5-Acetamidoanthranilic acid
5-Acetamido-2-aminobenzoic acid
5-Acetamidoanthranilic acid
5-乙酰胺基-2-氨基苯甲酸
CAS Number
50670-83-2
EC Number
256-702-4
MDL Number
MFCD00060120
Beilstein Number
2726882
PubChem SID
164236055
PubChem CID
170890

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 170890 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.6683316  H Acceptors
H Donor LogD (pH = 5.5) -0.30576456 
LogD (pH = 7.4) -2.0677407  Log P 0.68961316 
Molar Refractivity 52.8776 cm3 Polarizability 18.737585 Å3
Polar Surface Area 92.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
ca 230°C dec. expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
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
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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