5-(aminomethyl)-3-(2-methylpropyl)-1,3-oxazolidin-2-one hydrochloride

• ChemBase ID: 246183
• Molecular Formular: C8H17ClN2O2
• Molecular Mass: 208.68578
• Monoisotopic Mass: 208.09785547
• SMILES: C1(=O)N(CC(O1)CN)CC(C)C.Cl
• Canonical SMILES: NCC1CN(C(=O)O1)CC(C)C.Cl
• InChI: InChI=1S/C8H16N2O2.ClH/c1-6(2)4-10-5-7(3-9)12-8(10)11;/h6-7H,3-5,9H2,1-2H3;1H
• InChIKey: HFGMBLMJAABLMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD23144238
• PubChem SID: 164302093
• PubChem CID: 71757904

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5802968
• LogD (pH = 7.4): -1.4300706
• Log P: 0.37191644
• Molar Refractivity: 45.2781 cm^3
• Polarizability: 18.182564 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 0.846

Product Information

• Purity: 95%