6-(1-amino-2-methylpropyl)-2,3-dihydro-1,3-benzoxazol-2-one hydrochloride

• ChemBase ID: 273925
• Molecular Formular: C11H15ClN2O2
• Molecular Mass: 242.702
• Monoisotopic Mass: 242.08220541
• SMILES: c1(=O)[nH]c2c(o1)cc(C(N)C(C)C)cc2.Cl
• Canonical SMILES: CC(C(c1ccc2c(c1)oc(=O)[nH]2)N)C.Cl
• InChI: InChI=1S/C11H14N2O2.ClH/c1-6(2)10(12)7-3-4-8-9(5-7)15-11(14)13-8;/h3-6,10H,12H2,1-2H3,(H,13,14);1H
• InChIKey: ORHYXZNICJBVRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1-amino-2-methylpropyl)-2,3-dihydro-1,3-benzoxazol-2-one hydrochloride
• IUPAC Traditional name: 6-(1-amino-2-methylpropyl)-3H-1,3-benzoxazol-2-one hydrochloride
• Synonyms: 6-(1-amino-2-methylpropyl)-2,3-dihydro-1,3-benzoxazol-2-one hydrochloride

Database IDs

• MDL Number: MFCD18785576
• PubChem SID: 164329835
• PubChem CID: 54592974

CALCULATED PROPERTIES

• Acid pKa: 9.182489
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2363842
• LogD (pH = 7.4): -0.39003775
• Log P: 1.041547
• Molar Refractivity: 58.152 cm^3
• Polarizability: 22.194525 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 268 - 270°C
• Hydrophobicity(logP): 1.347

Product Information

• Purity: 95%