4-nitro-2-(2,5,5-trimethyl-1,3-dioxan-2-yl)benzoic acid

• ChemBase ID: 249071
• Molecular Formular: C14H17NO6
• Molecular Mass: 295.28788
• Monoisotopic Mass: 295.10558727
• SMILES: [N+](=O)(c1cc(C2(OCC(CO2)(C)C)C)c(C(=O)O)cc1)[O-]
• Canonical SMILES: OC(=O)c1ccc(cc1C1(C)OCC(CO1)(C)C)[N+](=O)[O-]
• InChI: InChI=1S/C14H17NO6/c1-13(2)7-20-14(3,21-8-13)11-6-9(15(18)19)4-5-10(11)12(16)17/h4-6H,7-8H2,1-3H3,(H,16,17)
• InChIKey: GBUSGOLTSBLLGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-2-(2,5,5-trimethyl-1,3-dioxan-2-yl)benzoic acid
• IUPAC Traditional name: 4-nitro-2-(2,5,5-trimethyl-1,3-dioxan-2-yl)benzoic acid
• Synonyms: 4-nitro-2-(2,5,5-trimethyl-1,3-dioxan-2-yl)benzoic acid

Database IDs

• MDL Number: MFCD09878459
• PubChem SID: 164304981
• PubChem CID: 18551220

CALCULATED PROPERTIES

• Acid pKa: 2.9922822
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.3640597
• LogD (pH = 7.4): -0.64183605
• Log P: 2.833665
• Molar Refractivity: 74.6646 cm^3
• Polarizability: 28.17776 Å^3
• Polar Surface Area: 101.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.187

Product Information

• Purity: 95%