6-[(2-aminoethyl)amino]-7-chloro-1-cyclopropyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

• ChemBase ID: 160077
• Molecular Formular: C15H16ClN3O3
• Molecular Mass: 321.75884
• Monoisotopic Mass: 321.08801907
• SMILES: c1c(c(cc2c1n(cc(c2=O)C(=O)O)C1CC1)NCCN)Cl
• Canonical SMILES: NCCNc1cc2c(cc1Cl)n(cc(c2=O)C(=O)O)C1CC1
• InChI: InChI=1S/C15H16ClN3O3/c16-11-6-13-9(5-12(11)18-4-3-17)14(20)10(15(21)22)7-19(13)8-1-2-8/h5-8,18H,1-4,17H2,(H,21,22)
• InChIKey: KFFLFXHSHZOQHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2-aminoethyl)amino]-7-chloro-1-cyclopropyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
• IUPAC Traditional name: 6-[(2-aminoethyl)amino]-7-chloro-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid
• Synonyms: 6-[(2-Aminoethyl)amino]-7-chloro-1-cyclopropyl-1,4-dihydro-4-oxo-quinoline-3-carboxylic Acid

Database IDs

• CAS Number: 528851-85-6
• PubChem SID: 162254212
• PubChem CID: 17980494

CALCULATED PROPERTIES

• Acid pKa: 5.824032
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.4892814
• LogD (pH = 7.4): -1.1376733
• Log P: -1.1421062
• Molar Refractivity: 85.4874 cm^3
• Polarizability: 31.512392 Å^3
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Yellow Powder