2-(hydroxymethyl)-6-[2-methoxy-4-(2-nitroethenyl)phenoxy]oxane-3,4,5-triol

• ChemBase ID: 155359
• Molecular Formular: C15H19NO9
• Molecular Mass: 357.31266
• Monoisotopic Mass: 357.10598119
• SMILES: COc1cc(ccc1OC1C(C(C(C(O1)CO)O)O)O)/C=C/[N+](=O)[O-]
• Canonical SMILES: OCC1OC(Oc2ccc(cc2OC)/C=C/[N+](=O)[O-])C(C(C1O)O)O
• InChI: InChI=1S/C15H19NO9/c1-23-10-6-8(4-5-16(21)22)2-3-9(10)24-15-14(20)13(19)12(18)11(7-17)25-15/h2-6,11-15,17-20H,7H2,1H3
• InChIKey: VLHYYNTWHBRKNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydroxymethyl)-6-[2-methoxy-4-(2-nitroethenyl)phenoxy]oxane-3,4,5-triol
• IUPAC Traditional name: 2-(hydroxymethyl)-6-[2-methoxy-4-(2-nitroethenyl)phenoxy]oxane-3,4,5-triol
• Synonyms: MNP-Gal; 2-Methoxy-4-(2-nitrovinyl)phenyl β-D-galactopyranoside

Database IDs

• CAS Number: 70622-78-5
• MDL Number: MFCD00214327
• PubChem SID: 162249497; 24896790
• PubChem CID: 6088838

CALCULATED PROPERTIES

• Acid pKa: 12.200015
• H Acceptors: 9
• H Donor: 4
• LogD (pH = 5.5): -0.6019568
• LogD (pH = 7.4): -0.6019635
• Log P: -0.60195667
• Molar Refractivity: 82.6368 cm^3
• Polarizability: 32.68902 Å^3
• Polar Surface Area: 154.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C15H19NO9

DETAILS

Sigma Aldrich - M3043

Substrates
Chromogenic substrate (505 nm) for β-galactosidase