3-iodoquinolin-8-amine

• ChemBase ID: 112971
• Molecular Formular: C9H7IN2
• Molecular Mass: 270.06975
• Monoisotopic Mass: 269.96539623
• SMILES: n1c2c(cc(c1)I)cccc2N
• Canonical SMILES: Ic1cnc2c(c1)cccc2N
• InChI: InChI=1S/C9H7IN2/c10-7-4-6-2-1-3-8(11)9(6)12-5-7/h1-5H,11H2
• InChIKey: DXMKBPNVNXDMHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodoquinolin-8-amine
• IUPAC Traditional name: 3-iodoquinolin-8-amine
• Synonyms: 3-iodoquinolin-8-amine

Database IDs

• PubChem SID: 162106797
• PubChem CID: 12032368

CALCULATED PROPERTIES

• Acid pKa: 19.845272
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.230346
• LogD (pH = 7.4): 2.2309117
• Log P: 2.230919
• Molar Refractivity: 58.0422 cm^3
• Polarizability: 23.091005 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 125 °C

Product Information

• Purity: >97%