2-bromohexanamide

• ChemBase ID: 267217
• Molecular Formular: C6H12BrNO
• Molecular Mass: 194.06958
• Monoisotopic Mass: 193.01022601
• SMILES: C(=O)(C(Br)CCCC)N
• Canonical SMILES: CCCCC(C(=O)N)Br
• InChI: InChI=1S/C6H12BrNO/c1-2-3-4-5(7)6(8)9/h5H,2-4H2,1H3,(H2,8,9)
• InChIKey: KHIMGLDPWJJWRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromohexanamide
• IUPAC Traditional name: 2-bromohexanamide
• Synonyms: 2-bromohexanamide

Database IDs

• MDL Number: MFCD16817398
• PubChem SID: 164323127
• PubChem CID: 12470643

CALCULATED PROPERTIES

• Acid pKa: 13.893184
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6729747
• LogD (pH = 7.4): 1.6729748
• Log P: 1.6729747
• Molar Refractivity: 40.4225 cm^3
• Polarizability: 15.814449 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.755

Product Information

• Purity: 95%