6-chloroquinolin-5-amine

• ChemBase ID: 70666
• Molecular Formular: C9H7ClN2
• Molecular Mass: 178.61828
• Monoisotopic Mass: 178.02977591
• SMILES: n1cccc2c(c(ccc12)Cl)N
• Canonical SMILES: Clc1ccc2c(c1N)cccn2
• InChI: InChI=1S/C9H7ClN2/c10-7-3-4-8-6(9(7)11)2-1-5-12-8/h1-5H,11H2
• InChIKey: MKJUMRMBGSXZBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloroquinolin-5-amine
• IUPAC Traditional name: 6-chloroquinolin-5-amine
• Synonyms: 5-Amino-6-chloroquinoline; 6-Chloroquinolin-5-aMine

Database IDs

• CAS Number: 341010-40-0
• MDL Number: MFCD02947117
• PubChem SID: 162036379
• PubChem CID: 12292893

CALCULATED PROPERTIES

• Acid pKa: 19.195265
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8752295
• LogD (pH = 7.4): 1.9056163
• Log P: 1.9060192
• Molar Refractivity: 49.4845 cm^3
• Polarizability: 19.954958 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%