(Z)-N'-hydroxy-1H-indole-3-carboximidamide

• ChemBase ID: 42862
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: c1(c[nH]c2c1cccc2)/C(=N/O)/N
• Canonical SMILES: O/N=C(/c1c[nH]c2c1cccc2)\N
• InChI: InChI=1S/C9H9N3O/c10-9(12-13)7-5-11-8-4-2-1-3-6(7)8/h1-5,11,13H,(H2,10,12)
• InChIKey: GLODAUYNZPGORS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxy-1H-indole-3-carboximidamide
• IUPAC Traditional name: (Z)-N'-hydroxy-1H-indole-3-carboximidamide
• Synonyms: N'-Hydroxy-1H-indole-3-carboximidamide

Database IDs

• CAS Number: 95649-37-9
• MDL Number: MFCD09152716
• PubChem SID: 162047625
• PubChem CID: 6097083

CALCULATED PROPERTIES

• Acid pKa: 12.115408
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.9178506
• LogD (pH = 7.4): 0.98830825
• Log P: 0.9892945
• Molar Refractivity: 50.1667 cm^3
• Polarizability: 19.923492 Å^3
• Polar Surface Area: 74.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 169 °C; 166-169°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%