2-bromo-N-(3,4-dihydro-2H-1-benzopyran-4-yl)-3-methylbutanamide

• ChemBase ID: 254262
• Molecular Formular: C14H18BrNO2
• Molecular Mass: 312.20222
• Monoisotopic Mass: 311.05209082
• SMILES: C(=O)(NC1c2c(OCC1)cccc2)C(Br)C(C)C
• Canonical SMILES: CC(C(C(=O)NC1CCOc2c1cccc2)Br)C
• InChI: InChI=1S/C14H18BrNO2/c1-9(2)13(15)14(17)16-11-7-8-18-12-6-4-3-5-10(11)12/h3-6,9,11,13H,7-8H2,1-2H3,(H,16,17)
• InChIKey: BJEONJHYTGUFOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(3,4-dihydro-2H-1-benzopyran-4-yl)-3-methylbutanamide
• IUPAC Traditional name: 2-bromo-N-(3,4-dihydro-2H-1-benzopyran-4-yl)-3-methylbutanamide
• Synonyms: 2-bromo-N-(3,4-dihydro-2H-1-benzopyran-4-yl)-3-methylbutanamide

Database IDs

• MDL Number: MFCD11547037
• PubChem SID: 164310172
• PubChem CID: 43244721

CALCULATED PROPERTIES

• Acid pKa: 11.598734
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8874898
• LogD (pH = 7.4): 2.8874657
• Log P: 2.88749
• Molar Refractivity: 74.2312 cm^3
• Polarizability: 28.902744 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.024

Product Information

• Purity: 95%