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152460-08-7 molecular structure
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1-(2-methyl-5-nitrophenyl)guanidine; nitric acid

ChemBase ID: 175352
Molecular Formular: C8H11N5O5
Molecular Mass: 257.20344
Monoisotopic Mass: 257.07601848
SMILES and InChIs

SMILES:
c1(ccc(c(c1)NC(=N)N)C)[N+](=O)[O-].[N+](=O)([O-])O
Canonical SMILES:
NC(=N)Nc1cc(ccc1C)[N+](=O)[O-].[O-][N+](=O)O
InChI:
InChI=1S/C8H10N4O2.HNO3/c1-5-2-3-6(12(13)14)4-7(5)11-8(9)10;2-1(3)4/h2-4H,1H3,(H4,9,10,11);(H,2,3,4)
InChIKey:
IINMQQJNRFDBMV-UHFFFAOYSA-N

Cite this record

CBID:175352 http://www.chembase.cn/molecule-175352.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-methyl-5-nitrophenyl)guanidine; nitric acid
IUPAC Traditional name
1-(2-methyl-5-nitrophenyl)guanidine; acid, nitric
Synonyms
N-(2-Methyl-5-nitrophenyl)guanidine Nitrate
5-Nitro-2-methylphenylguanidine Nitrate
3-Nitro-6-methylphenylguanidine Nitrate
CAS Number
152460-08-7
PubChem SID
164231262
PubChem CID
11528991

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC N503755 external link Add to cart
PubChem 11528991 external link
Data Source Data ID Price
TRC
N503755 external link Add to cart Please log in.
Data Source Data ID
PubChem 11528991 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.0069801  LogD (pH = 7.4) -0.62778366 
Log P 1.4006444  Molar Refractivity 64.5577 cm3
Polarizability 18.84742 Å3 Polar Surface Area 107.72 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Water expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
218-221°C expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - N503755 external link
Used for the preparation of N-(pyridylpyrimidinylaminophenyl) amides as protein kinase inhibitors.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Fowler, J., et al.: J. Nucl. Med., 40, 1154 (1999)
  • • Buchdunger, E., et al.: J. Pharmacol. Exp. Ther., 295, 139 (1999)
  • • Nagar, B., et al.: Cancer Res., 62, 4236 (1999)
  • • Antonescu, C., et al.: Clin. Cancer Res., 9, 3329 (1999)
  • • Ramadori, G., et al.: Antica
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PATENTS

PATENTS

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INTERNET

INTERNET

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