1-(3-nitrophenyl)guanidine; nitric acid

• ChemBase ID: 175353
• Molecular Formular: C7H9N5O5
• Molecular Mass: 243.17686
• Monoisotopic Mass: 243.06036841
• SMILES: c1(cccc(c1)NC(=N)N)[N+](=O)[O-].[N+](=O)([O-])O
• Canonical SMILES: NC(=N)Nc1cccc(c1)[N+](=O)[O-].[O-][N+](=O)O
• InChI: InChI=1S/C7H8N4O2.HNO3/c8-7(9)10-5-2-1-3-6(4-5)11(12)13;2-1(3)4/h1-4H,(H4,8,9,10);(H,2,3,4)
• InChIKey: VBYYPCNNGNGURO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-nitrophenyl)guanidine; nitric acid
• IUPAC Traditional name: 1-(3-nitrophenyl)guanidine; acid, nitric
• Synonyms: N-(3-Nitrophenyl)guanidine Mononitrate; 3-Nitrophenylguanidine Nitrate

Database IDs

• CAS Number: 142992-99-2
• PubChem SID: 164231263
• PubChem CID: 21806670

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.5196056
• LogD (pH = 7.4): -1.1158389
• Log P: 0.887223
• Molar Refractivity: 59.5165 cm^3
• Polarizability: 17.09473 Å^3
• Polar Surface Area: 107.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - N503765

Used for the preparation of N-thiazolpyrimidinyl-N-phenylamines as specific cyclin-dependent kinase inhibitors useful as antitumor agents.

REFERENCES

• Buchdunger, E., et al.: J. Pharmacol. Exp. Ther., 295, 139 (2000)
• Szakacs, Z., et al.: J. Med. Chem., 48, 249 (2000)
• Pietras, K., et al.: Cancer Cell., 3, 439 (2000)
• Mahboobi, S., et al.: Eur. J. Med. Chem., 43, 1444 (2000)