5-amino-3-methyl-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 268330
• Molecular Formular: C8H8N2O2
• Molecular Mass: 164.16132
• Monoisotopic Mass: 164.05857751
• SMILES: c1(=O)n(c2c(o1)ccc(c2)N)C
• Canonical SMILES: Nc1ccc2c(c1)n(C)c(=O)o2
• InChI: InChI=1S/C8H8N2O2/c1-10-6-4-5(9)2-3-7(6)12-8(10)11/h2-4H,9H2,1H3
• InChIKey: JQPPHIWSRUYRAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-3-methyl-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 5-amino-3-methyl-1,3-benzoxazol-2-one
• Synonyms: 5-amino-3-methyl-2,3-dihydro-1,3-benzoxazol-2-one; 5-amino-3-methyl-1,3-benzoxazol-2(3H)-one

Database IDs

• CAS Number: 99584-09-5
• MDL Number: MFCD09894079
• PubChem SID: 164324240
• PubChem CID: 23505663

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.36451352
• LogD (pH = 7.4): 0.3667383
• Log P: 0.36676672
• Molar Refractivity: 44.0805 cm^3
• Polarizability: 16.314672 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): -0.143

Product Information

• Purity: 95%