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1084-76-0 molecular structure
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2-amino-2-(2,4-dinitrophenyl)acetic acid

ChemBase ID: 133800
Molecular Formular: C8H7N3O6
Molecular Mass: 241.15768
Monoisotopic Mass: 241.03348496
SMILES and InChIs

SMILES:
c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])C(C(=O)O)N
Canonical SMILES:
OC(=O)C(c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])N
InChI:
InChI=1S/C8H7N3O6/c9-7(8(12)13)5-2-1-4(10(14)15)3-6(5)11(16)17/h1-3,7H,9H2,(H,12,13)
InChIKey:
INIGODASXCUILV-UHFFFAOYSA-N

Cite this record

CBID:133800 http://www.chembase.cn/molecule-133800.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-2-(2,4-dinitrophenyl)acetic acid
IUPAC Traditional name
amino(2,4-dinitrophenyl)acetic acid
Synonyms
N-(2,4-Dinitrophenyl)glycine
DNP-glycine
CAS Number
1084-76-0
EC Number
214-114-5
MDL Number
MFCD00024400
PubChem SID
162228077
24894299
PubChem CID
3489292

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
D9504 external link Add to cart Please log in.
Data Source Data ID
PubChem 3489292 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.19984135  H Acceptors
H Donor LogD (pH = 5.5) -1.5946048 
LogD (pH = 7.4) -1.6680089  Log P -1.593661 
Molar Refractivity 55.0107 cm3 Polarizability 20.087864 Å3
Polar Surface Area 154.96 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
RTECS
MC0070000 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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