N-hydroxy-4-methoxy-1H-indole-3-carboximidamide

• ChemBase ID: 799634
• Molecular Formular: C10H11N3O2
• Molecular Mass: 205.21324
• Monoisotopic Mass: 205.08512661
• SMILES: c1c(c2c(cccc2[nH]1)OC)C(=N)NO
• Canonical SMILES: ONC(=N)c1c[nH]c2c1c(OC)ccc2
• InChI: InChI=1S/C10H11N3O2/c1-15-8-4-2-3-7-9(8)6(5-12-7)10(11)13-14/h2-5,12,14H,1H3,(H2,11,13)
• InChIKey: OOTQHCLCBNLXNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-hydroxy-4-methoxy-1H-indole-3-carboximidamide
• IUPAC Traditional name: N-hydroxy-4-methoxy-1H-indole-3-carboximidamide
• Synonyms: N'-hydroxy-4-methoxy-1H-indole-3-carboximidamide

Database IDs

• CAS Number: 889943-82-2

CALCULATED PROPERTIES

• Acid pKa: 14.622699
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.4616031
• LogD (pH = 7.4): 0.782717
• Log P: 0.8964566
• Molar Refractivity: 77.5376 cm^3
• Polarizability: 22.361614 Å^3
• Polar Surface Area: 81.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%