4-amino-8-(propan-2-yl)quinoline-3-carboxylic acid

• ChemBase ID: 120214
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: c1(c(c2c(nc1)c(C(C)C)ccc2)N)C(=O)O
• Canonical SMILES: CC(c1cccc2c1ncc(c2N)C(=O)O)C
• InChI: InChI=1S/C13H14N2O2/c1-7(2)8-4-3-5-9-11(14)10(13(16)17)6-15-12(8)9/h3-7H,1-2H3,(H2,14,15)(H,16,17)
• InChIKey: SXOIZJNMOXKUGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-8-(propan-2-yl)quinoline-3-carboxylic acid
• IUPAC Traditional name: 4-amino-8-isopropylquinoline-3-carboxylic acid
• Synonyms: 4-amino-8-isopropylquinoline-3-carboxylic acid

Database IDs

• PubChem SID: 162214567
• PubChem CID: 53264515

CALCULATED PROPERTIES

• Acid pKa: 2.9618058
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2866292
• LogD (pH = 7.4): 1.220196
• Log P: 1.2840937
• Molar Refractivity: 66.1267 cm^3
• Polarizability: 25.851538 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds