5-(aminomethyl)-3-(3-methoxyphenyl)-1,3-oxazolidin-2-one

• ChemBase ID: 116431
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: C1(=O)N(c2cc(OC)ccc2)CC(O1)CN
• Canonical SMILES: NCC1OC(=O)N(C1)c1cccc(c1)OC
• InChI: InChI=1S/C11H14N2O3/c1-15-9-4-2-3-8(5-9)13-7-10(6-12)16-11(13)14/h2-5,10H,6-7,12H2,1H3
• InChIKey: ZLSSESQCPTVJLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(aminomethyl)-3-(3-methoxyphenyl)-1,3-oxazolidin-2-one
• IUPAC Traditional name: 5-(aminomethyl)-3-(3-methoxyphenyl)-1,3-oxazolidin-2-one
• Synonyms: 5-(Aminomethyl)-3-(3-methoxyphenyl)-1,3-oxazolidin-2-one hydrochloride

Database IDs

• MDL Number: MFCD09743254
• PubChem SID: 162102317
• PubChem CID: 44116788

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3242342
• LogD (pH = 7.4): -1.1736584
• Log P: 0.6279004
• Molar Refractivity: 57.7747 cm^3
• Polarizability: 22.916214 Å^3
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.62

Product Information

• Purity: 95+%
• Salt Data: HCl