5-chloroquinolin-8-amine

• ChemBase ID: 254118
• Molecular Formular: C9H7ClN2
• Molecular Mass: 178.61828
• Monoisotopic Mass: 178.02977591
• SMILES: c12c(nccc2)c(ccc1Cl)N
• Canonical SMILES: Clc1ccc(c2c1cccn2)N
• InChI: InChI=1S/C9H7ClN2/c10-7-3-4-8(11)9-6(7)2-1-5-12-9/h1-5H,11H2
• InChIKey: TVSJIVLFKNZFBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloroquinolin-8-amine
• IUPAC Traditional name: 5-chloroquinolin-8-amine
• Synonyms: 5-chloroquinolin-8-amine

Database IDs

• CAS Number: 5432-09-7
• MDL Number: MFCD00461243
• PubChem SID: 164310028
• PubChem CID: 224860

CALCULATED PROPERTIES

• Acid pKa: 19.560148
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9035139
• LogD (pH = 7.4): 1.9059875
• Log P: 1.9060192
• Molar Refractivity: 49.4845 cm^3
• Polarizability: 19.954338 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.307

Product Information

• Purity: 95%