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1602-42-2 molecular structure
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5-carbamimidamido-2-[(2,4-dinitrophenyl)amino]pentanoic acid

ChemBase ID: 155290
Molecular Formular: C12H16N6O6
Molecular Mass: 340.29204
Monoisotopic Mass: 340.11313226
SMILES and InChIs

SMILES:
c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])NC(CCCNC(=N)N)C(=O)O
Canonical SMILES:
NC(=N)NCCCC(C(=O)O)Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
InChI:
InChI=1S/C12H16N6O6/c13-12(14)15-5-1-2-9(11(19)20)16-8-4-3-7(17(21)22)6-10(8)18(23)24/h3-4,6,9,16H,1-2,5H2,(H,19,20)(H4,13,14,15)
InChIKey:
GZJXZYUXRVBOAH-UHFFFAOYSA-N

Cite this record

CBID:155290 http://www.chembase.cn/molecule-155290.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-carbamimidamido-2-[(2,4-dinitrophenyl)amino]pentanoic acid
IUPAC Traditional name
5-carbamimidamido-2-[(2,4-dinitrophenyl)amino]pentanoic acid
Synonyms
N-(2,4-Dinitrophenyl)-L-arginine
DNP-L-arginine
CAS Number
1602-42-2
EC Number
216-497-4
MDL Number
MFCD00038105
PubChem SID
162249428
24894188
PubChem CID
102651

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 102651 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.6140168  H Acceptors 10 
H Donor LogD (pH = 5.5) -0.53289586 
LogD (pH = 7.4) -0.53249955  Log P -0.532468 
Molar Refractivity 94.9055 cm3 Polarizability 30.075521 Å3
Polar Surface Area 202.87 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
Storage Temperature
-20°C expand Show data source
Empirical Formula (Hill Notation)
C12H16N6O6 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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