3-(4-oxo-1,4-dihydrocinnolin-1-yl)propanoic acid

• ChemBase ID: 250859
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: n1n(c2c(c(=O)c1)cccc2)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1ncc(=O)c2c1cccc2
• InChI: InChI=1S/C11H10N2O3/c14-10-7-12-13(6-5-11(15)16)9-4-2-1-3-8(9)10/h1-4,7H,5-6H2,(H,15,16)
• InChIKey: YRSHZNLCUKGOMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-oxo-1,4-dihydrocinnolin-1-yl)propanoic acid
• IUPAC Traditional name: 3-(4-oxocinnolin-1-yl)propanoic acid
• Synonyms: 3-(4-oxocinnolin-1(4H)-yl)propanoic acid

Database IDs

• CAS Number: 4320-73-4
• MDL Number: MFCD07690522
• PubChem SID: 164306769
• PubChem CID: 7131573

CALCULATED PROPERTIES

• Acid pKa: 3.8549805
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.12503071
• LogD (pH = 7.4): -1.7121783
• Log P: 1.5240949
• Molar Refractivity: 67.5861 cm^3
• Polarizability: 21.279392 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 0.455

Product Information

• Purity: 95%