4-amino-N'-hydroxy-1H-imidazole-5-carboximidamide dihydrochloride

• ChemBase ID: 144572
• Molecular Formular: C4H9Cl2N5O
• Molecular Mass: 214.05316
• Monoisotopic Mass: 213.01841529
• SMILES: c1[nH]c(c(n1)N)/C(=N/O)/N.Cl.Cl
• Canonical SMILES: O/N=C(/c1[nH]cnc1N)\N.Cl.Cl
• InChI: InChI=1S/C4H7N5O.2ClH/c5-3-2(4(6)9-10)7-1-8-3;;/h1,10H,5H2,(H2,6,9)(H,7,8);2*1H
• InChIKey: VUUHBIHWGRRJKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N'-hydroxy-1H-imidazole-5-carboximidamide dihydrochloride
• IUPAC Traditional name: 5-amino-N'-hydroxy-3H-imidazole-4-carboximidamide dihydrochloride
• Synonyms: 5(4)-Aminoimidazole-4(5)-carboxamidoxime dihydrochloride; 5(4)-氨基咪唑-4(5)-羧胺 二盐酸盐

Database IDs

• CAS Number: 65456-71-5
• MDL Number: MFCD00058150
• PubChem SID: 162238784; 24890763
• PubChem CID: 71311103

CALCULATED PROPERTIES

• Acid pKa: 13.378308
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.457684
• LogD (pH = 7.4): -1.5856596
• Log P: -1.5424048
• Molar Refractivity: 36.9264 cm^3
• Polarizability: 12.780029 Å^3
• Polar Surface Area: 113.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-41-43
• Safety Statements: 36/37-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H317-H318
• GHS Precautionary statements: P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C4H7N5O · 2HCl