3-[9-(2-carboxyethyl)-9H-fluoren-9-yl]propanoic acid

• ChemBase ID: 108692
• Molecular Formular: C19H18O4
• Molecular Mass: 310.34382
• Monoisotopic Mass: 310.12050906
• SMILES: OC(=O)CCC1(CCC(=O)O)c2ccccc2c2ccccc12
• Canonical SMILES: OC(=O)CCC1(CCC(=O)O)c2ccccc2c2c1cccc2
• InChI: InChI=1S/C19H18O4/c20-17(21)9-11-19(12-10-18(22)23)15-7-3-1-5-13(15)14-6-2-4-8-16(14)19/h1-8H,9-12H2,(H,20,21)(H,22,23)
• InChIKey: HVIAEALBBMNFIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[9-(2-carboxyethyl)-9H-fluoren-9-yl]propanoic acid
• IUPAC Traditional name: fluorene-9,9-dipropionic acid
• Synonyms: 9,9-bis(2-CARBOXYETHYL)FLUORENE

Database IDs

• CAS Number: 4425-95-0
• PubChem SID: 162094333
• PubChem CID: 20477

CALCULATED PROPERTIES

• Acid pKa: 4.2339673
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.511376
• LogD (pH = 7.4): -2.018919
• Log P: 3.4638767
• Molar Refractivity: 96.1263 cm^3
• Polarizability: 34.446465 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05208331

MP Biomedicals Rare Chemical collection