N-hydroxy-5-methoxy-1H-indole-3-carboximidamide

• ChemBase ID: 799635
• Molecular Formular: C10H11N3O2
• Molecular Mass: 205.21324
• Monoisotopic Mass: 205.08512661
• SMILES: c1c(c2cc(ccc2[nH]1)OC)C(=N)NO
• Canonical SMILES: ONC(=N)c1c[nH]c2c1cc(OC)cc2
• InChI: InChI=1S/C10H11N3O2/c1-15-6-2-3-9-7(4-6)8(5-12-9)10(11)13-14/h2-5,12,14H,1H3,(H2,11,13)
• InChIKey: NFFNHELMHYDQDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-hydroxy-5-methoxy-1H-indole-3-carboximidamide
• IUPAC Traditional name: N-hydroxy-5-methoxy-1H-indole-3-carboximidamide
• Synonyms: (E)-N'-hydroxy-5-methoxy-1H-indole-3-carboximidamide

Database IDs

• CAS Number: 889943-79-7

CALCULATED PROPERTIES

• Acid pKa: 14.621277
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.9580752
• LogD (pH = 7.4): 0.55125
• Log P: 0.8964566
• Molar Refractivity: 77.5376 cm^3
• Polarizability: 22.357342 Å^3
• Polar Surface Area: 81.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%