2-methyl-1-nitro-3-(oxolan-3-ylmethyl)guanidine

• ChemBase ID: 127111
• Molecular Formular: C7H14N4O3
• Molecular Mass: 202.21106
• Monoisotopic Mass: 202.10659033
• SMILES: [O-][N+](=O)N/C(=N\C)/NCC1CCOC1
• Canonical SMILES: C/N=C(\N[N+](=O)[O-])/NCC1COCC1
• InChI: InChI=1S/C7H14N4O3/c1-8-7(10-11(12)13)9-4-6-2-3-14-5-6/h6H,2-5H2,1H3,(H2,8,9,10)
• InChIKey: YKBZOVFACRVRJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-nitro-3-(oxolan-3-ylmethyl)guanidine
• IUPAC Traditional name: dinotefuran
• Synonyms: (RS)-1-Methyl-2-nitro-3-(tetrahydro-3-furylmethyl) guanidine; MTI-446; Dinotefuran

Database IDs

• CAS Number: 165252-70-0
• PubChem SID: 162221434
• PubChem CID: 197701
• CHEBI ID: 39183
• Chemspider ID: 171124
• KEGG ID: C18509
• Wikipedia Title: Dinotefuran

CALCULATED PROPERTIES

• Acid pKa: 9.707124
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.0566175
• LogD (pH = 7.4): -0.32886896
• Log P: -0.30151087
• Molar Refractivity: 50.6952 cm^3
• Polarizability: 18.570433 Å^3
• Polar Surface Area: 91.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 39.83 g/L in water
• Melting Point: 107.5

Safety Information

• LD50: ≥2000 mg/kg (oral, rat and mouse)