bis(1-(2-methyl-5-nitro-1H-imidazol-1-yl)propan-2-ol) hydrate

• ChemBase ID: 157702
• Molecular Formular: C14H24N6O7
• Molecular Mass: 388.37636
• Monoisotopic Mass: 388.17064714
• SMILES: Cc1ncc(n1CC(C)O)[N+](=O)[O-].Cc1ncc(n1CC(C)O)[N+](=O)[O-].O
• Canonical SMILES: CC(Cn1c(C)ncc1[N+](=O)[O-])O.CC(Cn1c(C)ncc1[N+](=O)[O-])O.O
• InChI: InChI=1S/2C7H11N3O3.H2O/c2*1-5(11)4-9-6(2)8-3-7(9)10(12)13;/h2*3,5,11H,4H2,1-2H3;1H2
• InChIKey: LPCFEXQLJSCCMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(1-(2-methyl-5-nitro-1H-imidazol-1-yl)propan-2-ol) hydrate
• IUPAC Traditional name: bis(secnidazole) hydrate
• Synonyms: Secnidazole hemihydrate; α,2-Dimethyl-5-nitro-1H-imidazole-1-ethanol hemihydrate; (RS)-1-(2-Methyl-5-nitroimidazol-1-yl)-2-propanol hemihydrate

Database IDs

• CAS Number: 227622-73-3
• MDL Number: MFCD20264913
• Beilstein Number: 8791511
• PubChem SID: 162251839
• PubChem CID: 71312597

CALCULATED PROPERTIES

• Acid pKa: 15.158427
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.0442613
• LogD (pH = 7.4): -0.04275446
• Log P: -0.0427352
• Molar Refractivity: 45.6393 cm^3
• Polarizability: 16.981556 Å^3
• Polar Surface Area: 83.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 63
• Safety Statements: 36/37
• GHS Pictograms: GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H361d
• GHS Precautionary statements: P281

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C7H11N3O3 · 0.5H2O

DETAILS

Sigma Aldrich - 35382

Legal Information
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