N-(3-bromopropyl)acetamide

• ChemBase ID: 263748
• Molecular Formular: C5H10BrNO
• Molecular Mass: 180.043
• Monoisotopic Mass: 178.99457595
• SMILES: C(=O)(NCCCBr)C
• Canonical SMILES: CC(=O)NCCCBr
• InChI: InChI=1S/C5H10BrNO/c1-5(8)7-4-2-3-6/h2-4H2,1H3,(H,7,8)
• InChIKey: RLSOQVJIKIEVKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-bromopropyl)acetamide
• IUPAC Traditional name: N-(3-bromopropyl)acetamide
• Synonyms: N-(3-bromopropyl)acetamide

Database IDs

• MDL Number: MFCD11133371
• PubChem SID: 164319658
• PubChem CID: 11830025

CALCULATED PROPERTIES

• Acid pKa: 15.104701
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.10333226
• LogD (pH = 7.4): 0.10333257
• Log P: 0.10333259
• Molar Refractivity: 36.5548 cm^3
• Polarizability: 14.015479 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): -0.017

Product Information

• Purity: 95%