3-(bromomethyl)-1-methyl-1,2-dihydroquinoxalin-2-one

• ChemBase ID: 267375
• Molecular Formular: C10H9BrN2O
• Molecular Mass: 253.09526
• Monoisotopic Mass: 251.98982492
• SMILES: n1(c(=O)c(nc2c1cccc2)CBr)C
• Canonical SMILES: BrCc1nc2ccccc2n(c1=O)C
• InChI: InChI=1S/C10H9BrN2O/c1-13-9-5-3-2-4-7(9)12-8(6-11)10(13)14/h2-5H,6H2,1H3
• InChIKey: UADIEAODWPWLFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(bromomethyl)-1-methyl-1,2-dihydroquinoxalin-2-one
• IUPAC Traditional name: 3-(bromomethyl)-1-methylquinoxalin-2-one
• Synonyms: 3-(bromomethyl)-1-methyl-1,2-dihydroquinoxalin-2-one

Database IDs

• MDL Number: MFCD13192552
• PubChem SID: 164323285
• PubChem CID: 252887

CALCULATED PROPERTIES

• Acid pKa: 18.11775
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8158576
• LogD (pH = 7.4): 1.8158604
• Log P: 1.8158604
• Molar Refractivity: 59.8072 cm^3
• Polarizability: 21.619402 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 1.429

Product Information

• Purity: 95%