7-bromo-3-hydroxy-N-(2-methoxyphenyl)naphthalene-2-carboxamide

• ChemBase ID: 153566
• Molecular Formular: C18H14BrNO3
• Molecular Mass: 372.21266
• Monoisotopic Mass: 371.01570531
• SMILES: COc1ccccc1NC(=O)c1cc2cc(ccc2cc1O)Br
• Canonical SMILES: COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O
• InChI: InChI=1S/C18H14BrNO3/c1-23-17-5-3-2-4-15(17)20-18(22)14-9-12-8-13(19)7-6-11(12)10-16(14)21/h2-10,21H,1H3,(H,20,22)
• InChIKey: JIEINYQEXWLMCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-3-hydroxy-N-(2-methoxyphenyl)naphthalene-2-carboxamide
• IUPAC Traditional name: 7-bromo-3-hydroxy-N-(2-methoxyphenyl)naphthalene-2-carboxamide
• Synonyms: 6-Bromo-2-hydroxy-3-naphthoic acid 2-methoxyanilide; Azoic Coupling Component 45; Naphthol AS BI; Naphthol as-bi

Database IDs

• CAS Number: 1237-75-8
• EC Number: 214-980-4
• MDL Number: MFCD00004077
• PubChem SID: 162247705
• PubChem CID: 71060
• Color Index Number: 37566

CALCULATED PROPERTIES

• Acid pKa: 7.6941633
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.3593764
• LogD (pH = 7.4): 4.1854367
• Log P: 4.3621235
• Molar Refractivity: 94.1086 cm^3
• Polarizability: 36.25157 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185-187 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C18H14BrNO3