N'-hydroxy-2,3-dihydro-1,4-benzodioxine-2-carboximidamide

• ChemBase ID: 239607
• Molecular Formular: C9H10N2O3
• Molecular Mass: 194.1873
• Monoisotopic Mass: 194.06914219
• SMILES: C1(Oc2c(OC1)cccc2)/C(=N/O)/N
• Canonical SMILES: O/N=C(/C1COc2c(O1)cccc2)\N
• InChI: InChI=1S/C9H10N2O3/c10-9(11-12)8-5-13-6-3-1-2-4-7(6)14-8/h1-4,8,12H,5H2,(H2,10,11)
• InChIKey: AINNARSDQRBELY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-hydroxy-2,3-dihydro-1,4-benzodioxine-2-carboximidamide
• IUPAC Traditional name: N'-hydroxy-2,3-dihydro-1,4-benzodioxine-2-carboximidamide
• Synonyms: N'-hydroxy-2,3-dihydro-1,4-benzodioxine-2-carboximidamide

Database IDs

• MDL Number: MFCD00113302
• PubChem SID: 164295517
• PubChem CID: 5715875

CALCULATED PROPERTIES

• Acid pKa: 8.376025
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4255075
• LogD (pH = 7.4): 0.39064574
• Log P: 0.43602178
• Molar Refractivity: 48.6113 cm^3
• Polarizability: 19.080097 Å^3
• Polar Surface Area: 77.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.939

Product Information

• Purity: 95%