4,4-bis(3,5-dibromo-4-hydroxyphenyl)pentanoic acid

• ChemBase ID: 110504
• Molecular Formular: C17H14Br4O4
• Molecular Mass: 601.90666
• Monoisotopic Mass: 597.76255693
• SMILES: CC(CCC(=O)O)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1
• Canonical SMILES: OC(=O)CCC(c1cc(Br)c(c(c1)Br)O)(c1cc(Br)c(c(c1)Br)O)C
• InChI: InChI=1S/C17H14Br4O4/c1-17(3-2-14(22)23,8-4-10(18)15(24)11(19)5-8)9-6-12(20)16(25)13(21)7-9/h4-7,24-25H,2-3H2,1H3,(H,22,23)
• InChIKey: OFLOJYUEVWVCRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-bis(3,5-dibromo-4-hydroxyphenyl)pentanoic acid
• IUPAC Traditional name: 4,4-bis(3,5-dibromo-4-hydroxyphenyl)pentanoic acid
• Synonyms: γ,γ-bis(3,5-DIBROMO-4-HYDROXYPHENYL)VALERIC ACID

Database IDs

• CAS Number: 126-00-1
• PubChem SID: 162096947
• PubChem CID: 228569

CALCULATED PROPERTIES

• Acid pKa: 2.2207155
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.5555465
• LogD (pH = 7.4): 1.7169359
• Log P: 6.6888814
• Molar Refractivity: 120.6337 cm^3
• Polarizability: 42.824417 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05215294

MP Biomedicals Rare Chemical collection