methyl 2-aminoquinoline-3-carboxylate

• ChemBase ID: 292958
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: COC(=O)c1cc2c(cccc2)nc1N
• Canonical SMILES: COC(=O)c1cc2ccccc2nc1N
• InChI: InChI=1S/C11H10N2O2/c1-15-11(14)8-6-7-4-2-3-5-9(7)13-10(8)12/h2-6H,1H3,(H2,12,13)
• InChIKey: HNHHIMBAUQQIJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-aminoquinoline-3-carboxylate
• IUPAC Traditional name: methyl 2-aminoquinoline-3-carboxylate
• Synonyms: Methyl 2-aminoquinoline-3-carboxylate

Database IDs

• CAS Number: 75353-50-3
• PubChem SID: 180678489
• PubChem CID: 12595024

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.549252
• Log P: 2.549909
• Molar Refractivity: 57.0185 cm^3
• Polarizability: 22.502401 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 19.04809
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.500669

PROPERTIES

Product Information

• Purity: 95+%