4-hydroxy-1-(pyridin-3-yl)(3,3,4,4-2H4)butan-1-one

• ChemBase ID: 171245
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: c1cncc(c1)C(=O)CCCO
• Canonical SMILES: OCCCC(=O)c1cccnc1
• InChI: InChI=1S/C9H11NO2/c11-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5,7,11H,2,4,6H2
• InChIKey: KTXUGZHJVRHQGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-1-(pyridin-3-yl)(3,3,4,4-^2H₄)butan-1-one
• IUPAC Traditional name: 4-hydroxy-1-(pyridin-3-yl)(3,3,4,4-^2H₄)butan-1-one
• Synonyms: HPB-D4; 4-Hydroxy-1-(3-pyridyl)-1-butanone (3,3,4,4-D4)

Database IDs

• CAS Number: 359435-75-9
• PubChem SID: 164227155
• PubChem CID: 45039510

CALCULATED PROPERTIES

• Acid pKa: 15.050398
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.0138026
• LogD (pH = 7.4): 0.021546947
• Log P: 0.021646803
• Molar Refractivity: 45.4605 cm^3
• Polarizability: 17.473024 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate; Methanol
• Apperance: Off-White to Pale Yellow Low Melting Solid
• Melting Point: 39-41°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• Storage Warning: Hygroscopic

DETAILS

Toronto Research Chemicals - H953005

A tobacco-specific nitrosamine adduct and metabolite of NNK, 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone.