3-[2-(methylamino)ethyl]-2,3-dihydro-1,3-benzoxazol-2-one hydrochloride

• ChemBase ID: 273565
• Molecular Formular: C10H13ClN2O2
• Molecular Mass: 228.67542
• Monoisotopic Mass: 228.06655535
• SMILES: c1(=O)n(c2c(o1)cccc2)CCNC.Cl
• Canonical SMILES: CNCCn1c(=O)oc2c1cccc2.Cl
• InChI: InChI=1S/C10H12N2O2.ClH/c1-11-6-7-12-8-4-2-3-5-9(8)14-10(12)13;/h2-5,11H,6-7H2,1H3;1H
• InChIKey: IEVINNHZUPODHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(methylamino)ethyl]-2,3-dihydro-1,3-benzoxazol-2-one hydrochloride
• IUPAC Traditional name: 3-[2-(methylamino)ethyl]-1,3-benzoxazol-2-one hydrochloride
• Synonyms: 3-[2-(methylamino)ethyl]-2,3-dihydro-1,3-benzoxazol-2-one hydrochloride

Database IDs

• MDL Number: MFCD18785512
• PubChem SID: 164329475
• PubChem CID: 54592876

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.240411
• LogD (pH = 7.4): -0.82710356
• Log P: 0.8312893
• Molar Refractivity: 52.1045 cm^3
• Polarizability: 20.360125 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.85

Product Information

• Purity: 95%