5-(aminomethyl)-3-(4-chlorophenyl)-1,3-oxazolidin-2-one

• ChemBase ID: 116428
• Molecular Formular: C10H11ClN2O2
• Molecular Mass: 226.65954
• Monoisotopic Mass: 226.05090528
• SMILES: C1(=O)N(c2ccc(cc2)Cl)CC(O1)CN
• Canonical SMILES: NCC1CN(C(=O)O1)c1ccc(cc1)Cl
• InChI: InChI=1S/C10H11ClN2O2/c11-7-1-3-8(4-2-7)13-6-9(5-12)15-10(13)14/h1-4,9H,5-6,12H2
• InChIKey: WNLPULPTZQFRBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(aminomethyl)-3-(4-chlorophenyl)-1,3-oxazolidin-2-one
• IUPAC Traditional name: 5-(aminomethyl)-3-(4-chlorophenyl)-1,3-oxazolidin-2-one
• Synonyms: 5-(Aminomethyl)-3-(4-chlorophenyl)-1,3-oxazolidin-2-one hydrochloride

Database IDs

• MDL Number: MFCD09743251
• PubChem SID: 162101670
• PubChem CID: 45496472

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5625184
• LogD (pH = 7.4): -0.4119424
• Log P: 1.3896164
• Molar Refractivity: 56.1163 cm^3
• Polarizability: 22.28337 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.219

Product Information

• Purity: 95+%
• Salt Data: HCl