N-hydroxy-2,2-dimethyl-2H-chromene-6-carboximidamide

• ChemBase ID: 799592
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: c1(ccc2OC(C=Cc2c1)(C)C)C(=N)NO
• Canonical SMILES: ONC(=N)c1ccc2c(c1)C=CC(O2)(C)C
• InChI: InChI=1S/C12H14N2O2/c1-12(2)6-5-8-7-9(11(13)14-15)3-4-10(8)16-12/h3-7,15H,1-2H3,(H2,13,14)
• InChIKey: RKUXDCXGCHMDHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-hydroxy-2,2-dimethyl-2H-chromene-6-carboximidamide
• IUPAC Traditional name: N-hydroxy-2,2-dimethylchromene-6-carboximidamide
• Synonyms: (E)-N'-hydroxy-2,2-dimethyl-2H-chromene-6-carboximidamide

Database IDs

• CAS Number: 283166-41-6

CALCULATED PROPERTIES

• Acid pKa: 14.896443
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.11926894
• LogD (pH = 7.4): 1.4046926
• Log P: 1.8559893
• Molar Refractivity: 84.3813 cm^3
• Polarizability: 23.621933 Å^3
• Polar Surface Area: 65.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%