7-bromo-N-(2-methoxyphenyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}naphthalene-2-carboxamide

• ChemBase ID: 133241
• Molecular Formular: C24H24BrNO8
• Molecular Mass: 534.35326
• Monoisotopic Mass: 533.06852873
• SMILES: COc1ccccc1NC(=O)c1cc2cc(ccc2cc1OC1C(C(C(C(O1)CO)O)O)O)Br
• Canonical SMILES: OCC1OC(Oc2cc3ccc(cc3cc2C(=O)Nc2ccccc2OC)Br)C(C(C1O)O)O
• InChI: InChI=1S/C24H24BrNO8/c1-32-17-5-3-2-4-16(17)26-23(31)15-9-13-8-14(25)7-6-12(13)10-18(15)33-24-22(30)21(29)20(28)19(11-27)34-24/h2-10,19-22,24,27-30H,11H2,1H3,(H,26,31)
• InChIKey: SISGBWZDEMMSLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-N-(2-methoxyphenyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}naphthalene-2-carboxamide
• IUPAC Traditional name: 7-bromo-N-(2-methoxyphenyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}naphthalene-2-carboxamide
• Synonyms: 2-Naphthalenecarboxamide, 7-bromo-3-(β-D-galactopyranosyloxy)-N-(2-methoxyphenyl)-; Naphthol AS-BI β-D-galactopyranoside

Database IDs

• CAS Number: 51349-63-4
• MDL Number: MFCD00076133
• PubChem SID: 162227518; 24897602
• PubChem CID: 3524093

CALCULATED PROPERTIES

• Acid pKa: 10.732529
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): 2.0940528
• LogD (pH = 7.4): 2.0938632
• Log P: 2.0940554
• Molar Refractivity: 126.253 cm^3
• Polarizability: 49.977345 Å^3
• Polar Surface Area: 137.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

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

DETAILS

Sigma Aldrich - N2885

Substrates
Histochemical substrate for acid β-galactosidase.