2-(aminomethyl)-4-methyl-2H,3H-furo[3,2-c]quinoline-8-carboxylic acid

• ChemBase ID: 181649
• Molecular Formular: C14H14N2O3
• Molecular Mass: 258.27256
• Monoisotopic Mass: 258.10044232
• SMILES: c12c(c(nc3c1cc(C(=O)O)cc3)C)CC(O2)CN
• Canonical SMILES: NCC1Cc2c(O1)c1cc(ccc1nc2C)C(=O)O
• InChI: InChI=1S/C14H14N2O3/c1-7-10-5-9(6-15)19-13(10)11-4-8(14(17)18)2-3-12(11)16-7/h2-4,9H,5-6,15H2,1H3,(H,17,18)
• InChIKey: XLPIRLQSGFVQRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminomethyl)-4-methyl-2H,3H-furo[3,2-c]quinoline-8-carboxylic acid
• IUPAC Traditional name: 2-(aminomethyl)-4-methyl-2H,3H-furo[3,2-c]quinoline-8-carboxylic acid

Database IDs

• PubChem SID: 164237559
• PubChem CID: 3764835

CALCULATED PROPERTIES

• Acid pKa: 3.4910367
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.4584982
• LogD (pH = 7.4): -1.3125358
• Log P: -1.2456982
• Molar Refractivity: 69.2198 cm^3
• Polarizability: 27.94601 Å^3
• Polar Surface Area: 85.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds