8-chloroquinolin-4-amine

• ChemBase ID: 118762
• Molecular Formular: C9H7ClN2
• Molecular Mass: 178.61828
• Monoisotopic Mass: 178.02977591
• SMILES: c12c(nccc1N)c(Cl)ccc2
• Canonical SMILES: Nc1ccnc2c1cccc2Cl
• InChI: InChI=1S/C9H7ClN2/c10-7-3-1-2-6-8(11)4-5-12-9(6)7/h1-5H,(H2,11,12)
• InChIKey: OIXSIWQVJINCRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloroquinolin-4-amine
• IUPAC Traditional name: 8-chloroquinolin-4-amine
• Synonyms: 8-Chloroquinolin-4-amine; 4-AMINO-8-CHLOROQUINOLINE; 8-chloro-4-quinolinamine

Database IDs

• CAS Number: 65340-72-9
• MDL Number: MFCD04037192
• PubChem SID: 162102782
• PubChem CID: 12292890

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.92646116
• LogD (pH = 7.4): 1.8341914
• Log P: 1.9060192
• Molar Refractivity: 49.4845 cm^3
• Polarizability: 19.969904 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.024

Product Information

• Purity: 95+%; 98%