6-chloroquinolin-4-amine

• ChemBase ID: 31983
• Molecular Formular: C9H7ClN2
• Molecular Mass: 178.61828
• Monoisotopic Mass: 178.02977591
• SMILES: c12c(nccc1N)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(N)ccn2
• InChI: InChI=1S/C9H7ClN2/c10-6-1-2-9-7(5-6)8(11)3-4-12-9/h1-5H,(H2,11,12)
• InChIKey: ANAOKPHXXDXCAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloroquinolin-4-amine
• IUPAC Traditional name: 6-chloroquinolin-4-amine
• Synonyms: 6-Chloro-quinolin-4-ylamine; 6-chloro-4-quinolinamine; 6-Chloroquinolin-4-amine

Database IDs

• CAS Number: 114306-29-5
• MDL Number: MFCD06658304
• PubChem SID: 160995290
• PubChem CID: 601400

CALCULATED PROPERTIES

• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6753147
• LogD (pH = 7.4): 1.6461092
• Log P: 1.9060192
• Molar Refractivity: 49.4845 cm^3
• Polarizability: 19.942875 Å^3

PROPERTIES

Physical Property

• Partition Coefficient: 2.063

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%