6-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid

• ChemBase ID: 172115
• Molecular Formular: C15H13NO3
• Molecular Mass: 255.26862
• Monoisotopic Mass: 255.08954328
• SMILES: c1(cc2n(c1)CCC2C(=O)O)C(=O)c1ccccc1
• Canonical SMILES: OC(=O)C1CCn2c1cc(c2)C(=O)c1ccccc1
• InChI: InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)11-8-13-12(15(18)19)6-7-16(13)9-11/h1-5,8-9,12H,6-7H2,(H,18,19)
• InChIKey: DJZUDKBHTXZJRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
• IUPAC Traditional name: 6-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
• Synonyms: 6-Benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic Acid; Ketorolac Impurity C; rac Ketorolac 6-Benzoyl Isomer

Database IDs

• CAS Number: 1026936-07-1
• PubChem SID: 164228025
• PubChem CID: 10198970

CALCULATED PROPERTIES

• Acid pKa: 3.8411674
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7009162
• LogD (pH = 7.4): -0.87963
• Log P: 2.3633618
• Molar Refractivity: 70.317 cm^3
• Polarizability: 26.83657 Å^3
• Polar Surface Area: 59.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - K235620

An isomeric impurity of Ketorolac (K235620).