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1205-88-5 molecular structure
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2-amino-N-(4-nitrophenyl)acetamide

ChemBase ID: 155246
Molecular Formular: C8H9N3O3
Molecular Mass: 195.17536
Monoisotopic Mass: 195.06439116
SMILES and InChIs

SMILES:
c1cc(ccc1NC(=O)CN)[N+](=O)[O-]
Canonical SMILES:
NCC(=O)Nc1ccc(cc1)[N+](=O)[O-]
InChI:
InChI=1S/C8H9N3O3/c9-5-8(12)10-6-1-3-7(4-2-6)11(13)14/h1-4H,5,9H2,(H,10,12)
InChIKey:
VZZMNSJSZXVCCW-UHFFFAOYSA-N

Cite this record

CBID:155246 http://www.chembase.cn/molecule-155246.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-N-(4-nitrophenyl)acetamide
IUPAC Traditional name
2-amino-N-(4-nitrophenyl)acetamide
Synonyms
Glycine p-nitroanilide
CAS Number
1205-88-5
MDL Number
MFCD00038175
PubChem SID
24895165
162249384
PubChem CID
3738367

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 3738367 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.826372  H Acceptors
H Donor LogD (pH = 5.5) -2.1462429 
LogD (pH = 7.4) -0.45185894  Log P 0.22681053 
Molar Refractivity 51.6054 cm3 Polarizability 18.660318 Å3
Polar Surface Area 100.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Empirical Formula (Hill Notation)
C8H9N3O3 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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