N-[4-hydroxy-4-(pyridin-3-yl)butyl]-N-methylacetamide

• ChemBase ID: 159357
• Molecular Formular: C12H18N2O2
• Molecular Mass: 222.28352
• Monoisotopic Mass: 222.13682783
• SMILES: c1cncc(c1)C(CCCN(C)C(=O)C)O
• Canonical SMILES: CC(=O)N(CCCC(c1cccnc1)O)C
• InChI: InChI=1S/C12H18N2O2/c1-10(15)14(2)8-4-6-12(16)11-5-3-7-13-9-11/h3,5,7,9,12,16H,4,6,8H2,1-2H3
• InChIKey: WEPMTEZWTXZNJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-hydroxy-4-(pyridin-3-yl)butyl]-N-methylacetamide
• IUPAC Traditional name: N-[4-hydroxy-4-(pyridin-3-yl)butyl]-N-methylacetamide
• Synonyms: N-(4-Hydroxy-4-pyridin-3-yl-butyl)-N-methyl-acetamide; 4-(Acetylmethylamino)-1-(3-pyridyl)-1-butanol; N-(4-Hydroxy-4-pyridin-3-yl-butyl)-N-methyl-acetamide-d6; 4-(Acetylmethylamino)-1-(3-pyridyl)-1-butanol-d6

Database IDs

• CAS Number: 887352-16-1
• PubChem SID: 162253492
• PubChem CID: 4460993

CALCULATED PROPERTIES

• Acid pKa: 14.229046
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.18653908
• LogD (pH = 7.4): -0.12993245
• Log P: -0.12914804
• Molar Refractivity: 62.1875 cm^3
• Polarizability: 24.14455 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethanol; Methanol; Water
• Apperance: Brownish Oil; Brown-Yellow Oil

Safety Information

• Storage Condition: Refrigerator

Product Information

• Purity: 98%