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

• ChemBase ID: 157502
• Molecular Formular: C7H14N4O3
• Molecular Mass: 202.21106
• Monoisotopic Mass: 202.10659033
• SMILES: CN/C(=N\CC1CCOC1)/N[N+](=O)[O-]
• Canonical SMILES: CN/C(=N\CC1COCC1)/N[N+](=O)[O-]
• 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: 1-methyl-3-nitro-2-(oxolan-3-ylmethyl)guanidine
• IUPAC Traditional name: 1-methyl-3-nitro-2-(oxolan-3-ylmethyl)guanidine
• Synonyms: (RS)-N-Methyl-N′-nitro-N″-[(tetrahydro-3-furanyl)methyl]guanidine; Dinotefuran; (RS)-N-甲基-N′-硝基-N″-(四氢-3-呋喃甲基)胍; 呋虫胺

Database IDs

• CAS Number: 165252-70-0
• MDL Number: MFCD06795001
• PubChem SID: 162251639
• PubChem CID: 197701

CALCULATED PROPERTIES

• Acid pKa: 9.705875
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.056416
• LogD (pH = 7.4): -0.32886124
• 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

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-53-56-57
• Safety Statements: 61
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C7H14N4O3

DETAILS

Sigma Aldrich - 32499

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH