1H-indole-5-carboximidamide hydrochloride

• ChemBase ID: 797877
• Molecular Formular: C9H10ClN3
• Molecular Mass: 195.6488
• Monoisotopic Mass: 195.05632502
• SMILES: Cl.c1cc2cc(ccc2[nH]1)C(=N)N
• Canonical SMILES: NC(=N)c1ccc2c(c1)cc[nH]2.Cl
• InChI: InChI=1S/C9H9N3.ClH/c10-9(11)7-1-2-8-6(5-7)3-4-12-8;/h1-5,12H,(H3,10,11);1H
• InChIKey: XMZHFVVCMZBMPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-indole-5-carboximidamide hydrochloride
• IUPAC Traditional name: 1H-indole-5-carboximidamide hydrochloride
• Synonyms: 1H-Indole-5-carboxamidine hydrochloride

Database IDs

• CAS Number: 154022-28-3

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: 97%