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

• ChemBase ID: 116429
• Molecular Formular: C10H10Cl2N2O2
• Molecular Mass: 261.1046
• Monoisotopic Mass: 260.01193293
• SMILES: C1(=O)N(c2cc(c(cc2)Cl)Cl)CC(O1)CN
• Canonical SMILES: NCC1OC(=O)N(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C10H10Cl2N2O2/c11-8-2-1-6(3-9(8)12)14-5-7(4-13)16-10(14)15/h1-3,7H,4-5,13H2
• InChIKey: PFABXWUSYMTFTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09743252
• PubChem SID: 162101528
• PubChem CID: 45496473

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9584737
• LogD (pH = 7.4): 0.19210227
• Log P: 1.993661
• Molar Refractivity: 60.9211 cm^3
• Polarizability: 24.248405 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.846

Product Information

• Purity: 95+%
• Salt Data: HCl