6-bromo-N-(1-hydroxypropan-2-yl)-2H-chromene-3-carboxamide

• ChemBase ID: 264795
• Molecular Formular: C13H14BrNO3
• Molecular Mass: 312.15916
• Monoisotopic Mass: 311.01570531
• SMILES: C1(=Cc2c(OC1)ccc(c2)Br)C(=O)NC(CO)C
• Canonical SMILES: CC(NC(=O)C1=Cc2c(OC1)ccc(c2)Br)CO
• InChI: InChI=1S/C13H14BrNO3/c1-8(6-16)15-13(17)10-4-9-5-11(14)2-3-12(9)18-7-10/h2-5,8,16H,6-7H2,1H3,(H,15,17)
• InChIKey: CHINMRSJERMZJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-N-(1-hydroxypropan-2-yl)-2H-chromene-3-carboxamide
• IUPAC Traditional name: 6-bromo-N-(1-hydroxypropan-2-yl)-2H-chromene-3-carboxamide
• Synonyms: 6-bromo-N-(1-hydroxypropan-2-yl)-2H-chromene-3-carboxamide

Database IDs

• MDL Number: MFCD12639553
• PubChem SID: 164320705
• PubChem CID: 43419120

CALCULATED PROPERTIES

• Acid pKa: 14.149001
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5236939
• LogD (pH = 7.4): 1.5237299
• Log P: 1.5237305
• Molar Refractivity: 72.4464 cm^3
• Polarizability: 27.67399 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 2.354

Product Information

• Purity: 95%