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

• ChemBase ID: 155188
• Molecular Formular: C26H27BrN2O8
• Molecular Mass: 575.40518
• Monoisotopic Mass: 574.09507783
• SMILES: CC(=O)NC1C(C(C(OC1Oc1cc2ccc(cc2cc1C(=O)Nc1ccccc1OC)Br)CO)O)O
• Canonical SMILES: OCC1OC(Oc2cc3ccc(cc3cc2C(=O)Nc2ccccc2OC)Br)C(C(C1O)O)NC(=O)C
• InChI: InChI=1S/C26H27BrN2O8/c1-13(31)28-22-24(33)23(32)21(12-30)37-26(22)36-20-11-14-7-8-16(27)9-15(14)10-17(20)25(34)29-18-5-3-4-6-19(18)35-2/h3-11,21-24,26,30,32-33H,12H2,1-2H3,(H,28,31)(H,29,34)
• InChIKey: DMLKUPXKUQREOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-3-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-N-(2-methoxyphenyl)naphthalene-2-carboxamide
• IUPAC Traditional name: 7-bromo-3-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-N-(2-methoxyphenyl)naphthalene-2-carboxamide
• Synonyms: 2-Naphthalenecarboxamide, 3-[[2-(acetylamino)-2-deoxy-β-D-glucopyranosyl]oxy]-7-bromo-N-(2-methoxyphenyl)-; Naphthol AS-BI 2-acetamido-2-deoxy-β-D-glucopyranoside; Naphthol AS-BI N-acetyl-β-D-glucosaminide

Database IDs

• CAS Number: 3395-37-7
• MDL Number: MFCD00076131
• PubChem SID: 162249326; 24897360
• PubChem CID: 4109091

CALCULATED PROPERTIES

• Acid pKa: 10.704825
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): 1.8060174
• LogD (pH = 7.4): 1.8058168
• Log P: 1.8060201
• Molar Refractivity: 137.3543 cm^3
• Polarizability: 54.250305 Å^3
• Polar Surface Area: 146.58 Å^2
• Rotatable Bonds: 7
• 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

Product Information

• Empirical Formula (Hill Notation): C26H27BrN2O8