4,4-bis(4-hydroxy-3-nitrophenyl)pentanoic acid

• ChemBase ID: 108913
• Molecular Formular: C17H16N2O8
• Molecular Mass: 376.31754
• Monoisotopic Mass: 376.09066548
• SMILES: CC(CCC(=O)O)(c1ccc(O)c(c1)[N+](=O)[O-])c1ccc(O)c(c1)[N+](=O)[O-]
• Canonical SMILES: OC(=O)CCC(c1ccc(c(c1)[N+](=O)[O-])O)(c1ccc(c(c1)[N+](=O)[O-])O)C
• InChI: InChI=1S/C17H16N2O8/c1-17(7-6-16(22)23,10-2-4-14(20)12(8-10)18(24)25)11-3-5-15(21)13(9-11)19(26)27/h2-5,8-9,20-21H,6-7H2,1H3,(H,22,23)
• InChIKey: VGRYMKZWQBZCPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-bis(4-hydroxy-3-nitrophenyl)pentanoic acid
• IUPAC Traditional name: 4,4-bis(4-hydroxy-3-nitrophenyl)pentanoic acid
• Synonyms: γ,γ-bis(4-HYDROXY-3-NITROPHENYL) VALERIC ACID

Database IDs

• CAS Number: 14601-82-2
• PubChem SID: 162095015
• PubChem CID: 3836240

CALCULATED PROPERTIES

• Acid pKa: 3.0263808
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 0.9500804
• LogD (pH = 7.4): -2.0094023
• Log P: 3.4938393
• Molar Refractivity: 104.7919 cm^3
• Polarizability: 34.77559 Å^3
• Polar Surface Area: 169.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05209216

MP Biomedicals Rare Chemical collection