methyl 8-aminoquinoline-6-carboxylate

• ChemBase ID: 282538
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: c1(C(=O)OC)cc(c2c(c1)cccn2)N
• Canonical SMILES: COC(=O)c1cc(N)c2c(c1)cccn2
• InChI: InChI=1S/C11H10N2O2/c1-15-11(14)8-5-7-3-2-4-13-10(7)9(12)6-8/h2-6H,12H2,1H3
• InChIKey: VYXZUOSQEKQOKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 8-aminoquinoline-6-carboxylate
• IUPAC Traditional name: methyl 8-aminoquinoline-6-carboxylate
• Synonyms: methyl 8-aminoquinoline-6-carboxylate

Database IDs

• MDL Number: MFCD18089645
• PubChem SID: 180668069
• PubChem CID: 50989131

CALCULATED PROPERTIES

• Acid pKa: 18.605867
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3019141
• LogD (pH = 7.4): 1.3054068
• Log P: 1.3054515
• Molar Refractivity: 56.705 cm^3
• Polarizability: 22.503698 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.659

Product Information

• Purity: 95%