2-chloroquinoline-3,4-diamine

• ChemBase ID: 247071
• Molecular Formular: C9H8ClN3
• Molecular Mass: 193.63292
• Monoisotopic Mass: 193.04067495
• SMILES: c1(c(nc2c(c1N)cccc2)Cl)N
• Canonical SMILES: Nc1c(Cl)nc2c(c1N)cccc2
• InChI: InChI=1S/C9H8ClN3/c10-9-8(12)7(11)5-3-1-2-4-6(5)13-9/h1-4H,12H2,(H2,11,13)
• InChIKey: KERSAFJGNOGGQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloroquinoline-3,4-diamine
• IUPAC Traditional name: 2-chloroquinoline-3,4-diamine
• Synonyms: 2-chloroquinoline-3,4-diamine

Database IDs

• MDL Number: MFCD09754113
• PubChem SID: 164302981
• PubChem CID: 21898033

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2577773
• LogD (pH = 7.4): 1.2967495
• Log P: 1.2972704
• Molar Refractivity: 55.2462 cm^3
• Polarizability: 21.139435 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 2.623

Product Information

• Purity: 95%