4-bromo-3-methoxynaphthalene-2-carboxamide

• ChemBase ID: 57959
• Molecular Formular: C12H10BrNO2
• Molecular Mass: 280.1173
• Monoisotopic Mass: 278.98949057
• SMILES: c1c(c(c(c2c1cccc2)Br)OC)C(=O)N
• Canonical SMILES: COc1c(cc2c(c1Br)cccc2)C(=O)N
• InChI: InChI=1S/C12H10BrNO2/c1-16-11-9(12(14)15)6-7-4-2-3-5-8(7)10(11)13/h2-6H,1H3,(H2,14,15)
• InChIKey: DMPPWKIGDYTFHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-methoxynaphthalene-2-carboxamide
• IUPAC Traditional name: 4-bromo-3-methoxynaphthalene-2-carboxamide
• Synonyms: 4-Bromo-3-methoxy-2-naphthamide

Database IDs

• MDL Number: MFCD13187450
• PubChem SID: 162062722
• PubChem CID: 28665383

CALCULATED PROPERTIES

• Acid pKa: 13.379881
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4244442
• LogD (pH = 7.4): 2.4244447
• Log P: 2.4244442
• Molar Refractivity: 65.6726 cm^3
• Polarizability: 25.918272 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false