1H-indole-5-carboximidamide

• ChemBase ID: 812883
• Molecular Formular: C9H9N3
• Molecular Mass: 159.18786
• Monoisotopic Mass: 159.0796473
• SMILES: c1cc2cc(ccc2[nH]1)C(=N)N
• Canonical SMILES: NC(=N)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C9H9N3/c10-9(11)7-1-2-8-6(5-7)3-4-12-8/h1-5,12H,(H3,10,11)
• InChIKey: DAUPWONEWDTPEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-indole-5-carboximidamide
• IUPAC Traditional name: 1H-indole-5-carboximidamide
• Synonyms: 1H-INDOLE-5-CARBOXAMIDINE

Database IDs

• CAS Number: 71889-75-3

CALCULATED PROPERTIES

• Acid pKa: 16.287067
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -1.4227672
• LogD (pH = 7.4): -1.4062016
• Log P: 0.9924763
• Molar Refractivity: 58.817 cm^3
• Polarizability: 19.267187 Å^3
• Polar Surface Area: 65.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%