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1655-49-8 molecular structure
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2,6-bis[(2,4-dinitrophenyl)amino]hexanoic acid

ChemBase ID: 131060
Molecular Formular: C18H18N6O10
Molecular Mass: 478.36972
Monoisotopic Mass: 478.10844081
SMILES and InChIs

SMILES:
c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])NCCCCC(C(=O)O)Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
Canonical SMILES:
OC(=O)C(Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])CCCCNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
InChI:
InChI=1S/C18H18N6O10/c25-18(26)15(20-14-7-5-12(22(29)30)10-17(14)24(33)34)3-1-2-8-19-13-6-4-11(21(27)28)9-16(13)23(31)32/h4-7,9-10,15,19-20H,1-3,8H2,(H,25,26)
InChIKey:
XFVSVNWYIWINEC-UHFFFAOYSA-N

Cite this record

CBID:131060 http://www.chembase.cn/molecule-131060.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,6-bis[(2,4-dinitrophenyl)amino]hexanoic acid
IUPAC Traditional name
2,6-bis[(2,4-dinitrophenyl)amino]hexanoic acid
Synonyms
N,N′-Di(2,4-dinitrophenyl)-L-lysine
CAS Number
1655-49-8
EC Number
216-737-8
PubChem SID
162225338
PubChem CID
259602

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 259602 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.5617335  H Acceptors 12 
H Donor LogD (pH = 5.5) 1.6526271 
LogD (pH = 7.4) 0.98358774  Log P 4.4922905 
Molar Refractivity 119.7743 cm3 Polarizability 41.681446 Å3
Polar Surface Area 244.64 Å2 Rotatable Bonds 13 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
German water hazard class
3 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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