1-[4-(5-fluoro-2-hydroxybenzoyl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 118855
• Molecular Formular: C14H16FNO3
• Molecular Mass: 265.2801432
• Monoisotopic Mass: 265.1114216
• SMILES: c1(C(=O)C2CCN(C(=O)C)CC2)c(ccc(c1)F)O
• Canonical SMILES: O=C(c1cc(F)ccc1O)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C14H16FNO3/c1-9(17)16-6-4-10(5-7-16)14(19)12-8-11(15)2-3-13(12)18/h2-3,8,10,18H,4-7H2,1H3
• InChIKey: BIOJZRDPHAAHAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(5-fluoro-2-hydroxybenzoyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-(5-fluoro-2-hydroxybenzoyl)piperidin-1-yl]ethanone
• Synonyms: (1-acetylpiperidin-4-yl)(5-fluoro-2-hydroxyphenyl)methanone; 1-Acetyl-4-(5-fluoro-2-hydroxybenzoyl)piperidine; 1-Acetyl-4-(5-fluoro-2-hydroxybenzoyl)-piperidine; 1-[4-(5-Fluoro-2-hydroxybenzoyl)-1-piperidinyl]-ethanone; 1-乙酰基-4-(5-氟-2-羟基苯甲酰基)哌啶

Database IDs

• CAS Number: 84162-84-5
• MDL Number: MFCD06409282
• PubChem SID: 162102864
• PubChem CID: 13076386

CALCULATED PROPERTIES

• Acid pKa: 8.839975
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.733353
• LogD (pH = 7.4): 1.7181743
• Log P: 1.7335501
• Molar Refractivity: 68.6556 cm^3
• Polarizability: 25.927654 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DIchloromethane; Methanol
• Apperance: Off-white Solid
• Melting Point: 122-123°C
• Partition Coefficient: 1.44

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 96%

DETAILS

Toronto Research Chemicals - F591660

5-Fluoro Risperidone (F595925) derivative.