4-azido-2-chloroquinoline

• ChemBase ID: 79726
• Molecular Formular: C9H5ClN4
• Molecular Mass: 204.6158
• Monoisotopic Mass: 204.02027386
• SMILES: [N+](=[N-])=Nc1c2c(nc(c1)Cl)cccc2
• Canonical SMILES: [N-]=[N+]=Nc1cc(Cl)nc2c1cccc2
• InChI: InChI=1S/C9H5ClN4/c10-9-5-8(13-14-11)6-3-1-2-4-7(6)12-9/h1-5H
• InChIKey: GYQMOFQERVBSFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-azido-2-chloroquinoline
• IUPAC Traditional name: 4-azido-2-chloroquinoline
• Synonyms: 2-chloro-4-quinolyl azide

Database IDs

• MDL Number: MFCD00204491
• PubChem SID: 162044489
• PubChem CID: 2775367

CALCULATED PROPERTIES

• Acid pKa: 4.442194
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.271819
• LogD (pH = 7.4): 3.2615898
• Log P: 3.3754919
• Molar Refractivity: 56.133 cm^3
• Polarizability: 21.103067 Å^3
• Polar Surface Area: 42.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true