2-chloroquinolin-4-amine

• ChemBase ID: 294451
• Molecular Formular: C9H7ClN2
• Molecular Mass: 178.61828
• Monoisotopic Mass: 178.02977591
• SMILES: Nc1cc(Cl)nc2c1cccc2
• Canonical SMILES: Clc1cc(N)c2c(n1)cccc2
• InChI: InChI=1S/C9H7ClN2/c10-9-5-7(11)6-3-1-2-4-8(6)12-9/h1-5H,(H2,11,12)
• InChIKey: QVCRGJALYOLXDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloroquinolin-4-amine
• IUPAC Traditional name: 2-chloroquinolin-4-amine
• Synonyms: 2-Chloroquinolin-4-amine

Database IDs

• CAS Number: 80947-25-7
• MDL Number: MFCD08705643
• PubChem SID: 180679982
• PubChem CID: 12884651

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0929213
• LogD (pH = 7.4): 2.1257608
• Log P: 2.1261964
• Molar Refractivity: 50.5458 cm^3
• Polarizability: 20.01009 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%