[5-methoxy-4-(2-methylbutoxy)-2-nitrophenyl]methanol

• ChemBase ID: 248741
• Molecular Formular: C13H19NO5
• Molecular Mass: 269.29366
• Monoisotopic Mass: 269.12632271
• SMILES: [N+](=O)(c1cc(c(cc1CO)OC)OCC(CC)C)[O-]
• Canonical SMILES: CCC(COc1cc([N+](=O)[O-])c(cc1OC)CO)C
• InChI: InChI=1S/C13H19NO5/c1-4-9(2)8-19-13-6-11(14(16)17)10(7-15)5-12(13)18-3/h5-6,9,15H,4,7-8H2,1-3H3
• InChIKey: KYVOORLWFWNIFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-methoxy-4-(2-methylbutoxy)-2-nitrophenyl]methanol
• IUPAC Traditional name: [5-methoxy-4-(2-methylbutoxy)-2-nitrophenyl]methanol
• Synonyms: [5-methoxy-4-(2-methylbutoxy)-2-nitrophenyl]methanol

Database IDs

• MDL Number: MFCD17028892
• PubChem SID: 164304651
• PubChem CID: 62104027

CALCULATED PROPERTIES

• Acid pKa: 14.29598
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5194097
• LogD (pH = 7.4): 2.5194094
• Log P: 2.5194097
• Molar Refractivity: 71.4702 cm^3
• Polarizability: 27.10132 Å^3
• Polar Surface Area: 84.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.69

Product Information

• Purity: 95%