5-methoxy-2-nitro-4-(oxolan-2-ylmethoxy)benzoic acid

• ChemBase ID: 263553
• Molecular Formular: C13H15NO7
• Molecular Mass: 297.2607
• Monoisotopic Mass: 297.08485183
• SMILES: c1(c([N+](=O)[O-])cc(c(c1)OC)OCC1OCCC1)C(=O)O
• Canonical SMILES: COc1cc(C(=O)O)c(cc1OCC1CCCO1)[N+](=O)[O-]
• InChI: InChI=1S/C13H15NO7/c1-19-11-5-9(13(15)16)10(14(17)18)6-12(11)21-7-8-3-2-4-20-8/h5-6,8H,2-4,7H2,1H3,(H,15,16)
• InChIKey: BZJQHIABMUYYRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-nitro-4-(oxolan-2-ylmethoxy)benzoic acid
• IUPAC Traditional name: 5-methoxy-2-nitro-4-(oxolan-2-ylmethoxy)benzoic acid
• Synonyms: 5-methoxy-2-nitro-4-(oxolan-2-ylmethoxy)benzoic acid

Database IDs

• MDL Number: MFCD13196117
• PubChem SID: 164319463
• PubChem CID: 43311677

CALCULATED PROPERTIES

• Acid pKa: 2.363229
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.315396
• LogD (pH = 7.4): -1.8421134
• Log P: 1.6740594
• Molar Refractivity: 71.82 cm^3
• Polarizability: 27.098255 Å^3
• Polar Surface Area: 110.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 1.622

Product Information

• Purity: 95%