4-{4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl}morpholin-3-one hydrochloride

• ChemBase ID: 797488
• Molecular Formular: C14H18ClN3O4
• Molecular Mass: 327.76342
• Monoisotopic Mass: 327.09858375
• SMILES: Cl.C1(=O)COCCN1c1ccc(cc1)N1C(=O)O[C@H](C1)CN
• Canonical SMILES: NC[C@@H]1OC(=O)N(C1)c1ccc(cc1)N1CCOCC1=O.Cl
• InChI: InChI=1S/C14H17N3O4.ClH/c15-7-12-8-17(14(19)21-12)11-3-1-10(2-4-11)16-5-6-20-9-13(16)18;/h1-4,12H,5-9,15H2;1H/t12-;/m0./s1
• InChIKey: ITMQDYQHNKXERQ-YDALLXLXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl}morpholin-3-one hydrochloride
• IUPAC Traditional name: 4-{4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl}morpholin-3-one hydrochloride
• Synonyms: (S)-4-(4-(5-(Aminomethyl)-2-oxooxazolidin-3-yl)phenyl)morpholin-3-one.HCl

Database IDs

• CAS Number: 898543-06-1

CALCULATED PROPERTIES

• Acid pKa: 15.858414
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.3425274
• LogD (pH = 7.4): -1.9789468
• Log P: -0.45829836
• Molar Refractivity: 73.7748 cm^3
• Polarizability: 28.967562 Å^3
• Polar Surface Area: 85.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%