3-butyl-1-nitroguanidine

• ChemBase ID: 138738
• Molecular Formular: C5H12N4O2
• Molecular Mass: 160.17438
• Monoisotopic Mass: 160.09602564
• SMILES: CCCCNC(=N)N[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)NC(=N)NCCCC
• InChI: InChI=1S/C5H12N4O2/c1-2-3-4-7-5(6)8-9(10)11/h2-4H2,1H3,(H3,6,7,8)
• InChIKey: KPQHRDFCWBWTBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butyl-1-nitroguanidine
• IUPAC Traditional name: 3-butyl-1-nitroguanidine
• Synonyms: 1-Butyl-3-nitroguanidine; 1-丁基-3-硝基胍

Database IDs

• CAS Number: 5458-83-3
• MDL Number: MFCD00134585
• PubChem SID: 162232989
• PubChem CID: 145791

CALCULATED PROPERTIES

• Acid pKa: 10.024048
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.21126413
• LogD (pH = 7.4): 0.7318091
• Log P: 0.7799372
• Molar Refractivity: 51.4933 cm^3
• Polarizability: 14.879488 Å^3
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T); Irritant (Xi)
• UN Number: 2930
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 11-25-36/37/38
• Safety Statements: 16-26-36/37/39-45
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H301-H315-H319-H335
• GHS Precautionary statements: P210-P261-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2930 6.1/PG 2

Product Information

• Purity: 99%
• Contains: 25% water
• Empirical Formula (Hill Notation): C5H12N4O2