4-[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]butanoic acid

• ChemBase ID: 134513
• Molecular Formular: C12H15NO7
• Molecular Mass: 285.25
• Monoisotopic Mass: 285.08485183
• SMILES: COc1cc(c(cc1OCCCC(=O)O)[N+](=O)[O-])CO
• Canonical SMILES: COc1cc(CO)c(cc1OCCCC(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C12H15NO7/c1-19-10-5-8(7-14)9(13(17)18)6-11(10)20-4-2-3-12(15)16/h5-6,14H,2-4,7H2,1H3,(H,15,16)
• InChIKey: MYBBGZZXDFIZGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]butanoic acid
• IUPAC Traditional name: 4-[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]butanoic acid
• Synonyms: 4-(4-Hydroxymethyl-2-methoxy-5-nitrophenoxy)butyric acid; 4-(4-羟甲基-2-甲氧基-5-硝基苯氧基)丁酸

Database IDs

• MDL Number: MFCD01863772
• PubChem SID: 162228789; 24879604
• PubChem CID: 4275355

CALCULATED PROPERTIES

• Acid pKa: 3.0768893
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.557821
• LogD (pH = 7.4): -2.630526
• Log P: 0.83419496
• Molar Refractivity: 68.664 cm^3
• Polarizability: 25.93405 Å^3
• Polar Surface Area: 121.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178-182 °C

Product Information

• Purity: ≥95% (HPLC)
• Grade: technical
• Empirical Formula (Hill Notation): C12H15NO7

DETAILS

Sigma Aldrich - 55704

Application
Photolabile linker which carries a highly nucleophilic hydroxy group