1-(3-aminopropyl)-5-bromo-1,2-dihydropyridin-2-one

• ChemBase ID: 259566
• Molecular Formular: C8H11BrN2O
• Molecular Mass: 231.08974
• Monoisotopic Mass: 230.00547498
• SMILES: n1(c(=O)ccc(c1)Br)CCCN
• Canonical SMILES: NCCCn1cc(Br)ccc1=O
• InChI: InChI=1S/C8H11BrN2O/c9-7-2-3-8(12)11(6-7)5-1-4-10/h2-3,6H,1,4-5,10H2
• InChIKey: VAGOVTBDYYHJTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-aminopropyl)-5-bromo-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-(3-aminopropyl)-5-bromopyridin-2-one
• Synonyms: 1-(3-aminopropyl)-5-bromo-1,2-dihydropyridin-2-one

Database IDs

• MDL Number: MFCD09948096
• PubChem SID: 164315476
• PubChem CID: 24708479

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.831678
• LogD (pH = 7.4): -2.107047
• Log P: 0.17681828
• Molar Refractivity: 53.2914 cm^3
• Polarizability: 19.757967 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.649

Product Information

• Purity: 95%