3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,3-oxazolidin-2-one hydrochloride

• ChemBase ID: 283913
• Molecular Formular: C12H15ClN2O2
• Molecular Mass: 254.7127
• Monoisotopic Mass: 254.08220541
• SMILES: N1(C(=O)OCC1)c1c2c(CNCC2)ccc1.Cl
• Canonical SMILES: O=C1OCCN1c1cccc2c1CCNC2.Cl
• InChI: InChI=1S/C12H14N2O2.ClH/c15-12-14(6-7-16-12)11-3-1-2-9-8-13-5-4-10(9)11;/h1-3,13H,4-8H2;1H
• InChIKey: OIOIFRLGFISTJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,3-oxazolidin-2-one hydrochloride
• IUPAC Traditional name: 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,3-oxazolidin-2-one hydrochloride
• Synonyms: 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,3-oxazolidin-2-one hydrochloride

Database IDs

• MDL Number: MFCD20502017
• PubChem SID: 180669444
• PubChem CID: 54595791

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9881891
• LogD (pH = 7.4): -0.6591344
• Log P: 1.1210258
• Molar Refractivity: 60.2491 cm^3
• Polarizability: 23.253056 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 0.596

Product Information

• Purity: 95%