6-chloro-N-hydroxy-1H-indole-3-carboximidamide

• ChemBase ID: 799631
• Molecular Formular: C9H8ClN3O
• Molecular Mass: 209.63232
• Monoisotopic Mass: 209.03558957
• SMILES: c1c(c2ccc(cc2[nH]1)Cl)C(=N)NO
• Canonical SMILES: ONC(=N)c1c[nH]c2c1ccc(c2)Cl
• InChI: InChI=1S/C9H8ClN3O/c10-5-1-2-6-7(9(11)13-14)4-12-8(6)3-5/h1-4,12,14H,(H2,11,13)
• InChIKey: DWLJGJLTENYVAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-hydroxy-1H-indole-3-carboximidamide
• IUPAC Traditional name: 6-chloro-N-hydroxy-1H-indole-3-carboximidamide
• Synonyms: (E)-6-chloro-N'-hydroxy-1H-indole-3-carboximidamide

Database IDs

• CAS Number: 889942-64-7

CALCULATED PROPERTIES

• Acid pKa: 14.248566
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 0.07217355
• LogD (pH = 7.4): 1.4674027
• Log P: 1.6581726
• Molar Refractivity: 75.8792 cm^3
• Polarizability: 21.710556 Å^3
• Polar Surface Area: 71.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%