2-amino-N-ethylquinoline-4-carboxamide

• ChemBase ID: 243681
• Molecular Formular: C12H13N3O
• Molecular Mass: 215.25112
• Monoisotopic Mass: 215.10586205
• SMILES: c1(C(=O)NCC)c2c(nc(c1)N)cccc2
• Canonical SMILES: CCNC(=O)c1cc(N)nc2c1cccc2
• InChI: InChI=1S/C12H13N3O/c1-2-14-12(16)9-7-11(13)15-10-6-4-3-5-8(9)10/h3-7H,2H2,1H3,(H2,13,15)(H,14,16)
• InChIKey: UNOLXXOJFBEGLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-ethylquinoline-4-carboxamide
• IUPAC Traditional name: 2-amino-N-ethylquinoline-4-carboxamide
• Synonyms: 2-amino-N-ethylquinoline-4-carboxamide

Database IDs

• MDL Number: MFCD16751756
• PubChem SID: 164299591
• PubChem CID: 62155024

CALCULATED PROPERTIES

• Log P: 1.3275564
• Molar Refractivity: 63.7169 cm^3
• Polarizability: 24.60447 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 15.064978
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2886627
• LogD (pH = 7.4): 1.3270438

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.739

Product Information

• Purity: 95%