{3-[3-(morpholine-4-carbonyl)phenyl]-1,2,4-oxadiazol-5-yl}methanamine hydrochloride

• ChemBase ID: 33463
• Molecular Formular: C14H17ClN4O3
• Molecular Mass: 324.76278
• Monoisotopic Mass: 324.0989181
• SMILES: n1c(noc1CN)c1cc(C(=O)N2CCOCC2)ccc1.Cl
• Canonical SMILES: NCc1onc(n1)c1cccc(c1)C(=O)N1CCOCC1.Cl
• InChI: InChI=1S/C14H16N4O3.ClH/c15-9-12-16-13(17-21-12)10-2-1-3-11(8-10)14(19)18-4-6-20-7-5-18;/h1-3,8H,4-7,9,15H2;1H
• InChIKey: IPSDTVWTYSEJEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[3-(morpholine-4-carbonyl)phenyl]-1,2,4-oxadiazol-5-yl}methanamine hydrochloride
• IUPAC Traditional name: {3-[3-(morpholine-4-carbonyl)phenyl]-1,2,4-oxadiazol-5-yl}methanamine hydrochloride
• Synonyms: {3-[3-(Morpholin-4-ylcarbonyl)phenyl]-1,2,4-oxadiazol-5-yl}methylamine hydrochloride

Database IDs

• MDL Number: MFCD12026806
• PubChem SID: 160996770
• PubChem CID: 46736913

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2073647
• LogD (pH = 7.4): 0.22362237
• Log P: 0.4037409
• Molar Refractivity: 87.8319 cm^3
• Polarizability: 29.27844 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false