N-propyl-4-[(3S)-pyrrolidin-3-yloxy]benzamide

• ChemBase ID: 297728
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: CCCNC(=O)c1ccc(cc1)O[C@H]1CCNC1
• Canonical SMILES: CCCNC(=O)c1ccc(cc1)O[C@@H]1CNCC1
• InChI: InChI=1S/C14H20N2O2/c1-2-8-16-14(17)11-3-5-12(6-4-11)18-13-7-9-15-10-13/h3-6,13,15H,2,7-10H2,1H3,(H,16,17)/t13-/m0/s1
• InChIKey: HSRLHUMODGJSCO-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-propyl-4-[(3S)-pyrrolidin-3-yloxy]benzamide
• IUPAC Traditional name: N-propyl-4-[(3S)-pyrrolidin-3-yloxy]benzamide
• Synonyms: N-Propyl-4-[(3S)-pyrrolidinyloxy]benzamide; N-丙基-4-[(3S)吡咯烷氧基]苯甲酰胺

Database IDs

• CAS Number: 1212151-59-1
• MDL Number: MFCD08064281
• PubChem SID: 180683259
• PubChem CID: 42553496

CALCULATED PROPERTIES

• Acid pKa: 15.06189
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8767838
• LogD (pH = 7.4): -1.3753119
• Log P: 1.3530197
• Molar Refractivity: 71.0599 cm^3
• Polarizability: 27.521666 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

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: 99%