[amino(quinolin-4-yl)methylidene]azanylium chloride

• ChemBase ID: 802404
• Molecular Formular: C10H8ClN3
• Molecular Mass: 205.64362
• Monoisotopic Mass: 205.04067495
• SMILES: C(=[N+])(c1c2c(cccc2)ncc1)N.[Cl-]
• Canonical SMILES: NC(=[N+])c1ccnc2c1cccc2.[Cl-]
• InChI: InChI=1S/C10H8N3.ClH/c11-10(12)8-5-6-13-9-4-2-1-3-7(8)9;/h1-6H,11H2;1H/q+1;/p-1
• InChIKey: IHFBGUUYVXRYDJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [amino(quinolin-4-yl)methylidene]azanylium chloride
• IUPAC Traditional name: [amino(quinolin-4-yl)methylidene]azanylium chloride
• Synonyms: AMINO(QUINOLIN-4-YL)METHANIMINIUM CHLORIDE

Database IDs

• CAS Number: 59551-04-1

CALCULATED PROPERTIES

• Acid pKa: 18.816185
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0694258
• LogD (pH = 7.4): 1.0694258
• Log P: 1.0694258
• Molar Refractivity: 49.1798 cm^3
• Polarizability: 20.380949 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%