3-(biphenylen-1-yl)prop-2-enoic acid

• ChemBase ID: 107875
• Molecular Formular: C15H10O2
• Molecular Mass: 222.2387
• Monoisotopic Mass: 222.06807956
• SMILES: OC(=O)/C=C/c1cccc2=c3ccccc3=c12
• Canonical SMILES: OC(=O)/C=C/c1cccc2=c3c(=c12)cccc3
• InChI: InChI=1S/C15H10O2/c16-14(17)9-8-10-4-3-7-13-11-5-1-2-6-12(11)15(10)13/h1-9H,(H,16,17)
• InChIKey: QLDCHAVPIKQBLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(biphenylen-1-yl)prop-2-enoic acid
• IUPAC Traditional name: 3-(biphenylen-1-yl)prop-2-enoic acid
• Synonyms: BIPHENYLENEACRYLIC ACID

Database IDs

• PubChem SID: 162106107
• PubChem CID: 28765188

CALCULATED PROPERTIES

• Acid pKa: 4.7362328
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.40903887
• LogD (pH = 7.4): -1.3681457
• Log P: 1.241093
• Molar Refractivity: 73.2739 cm^3
• Polarizability: 25.000326 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05205291

MP Biomedicals Rare Chemical collection