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

• ChemBase ID: 255069
• Molecular Formular: C7H6N2O2
• Molecular Mass: 150.13474
• Monoisotopic Mass: 150.04292744
• SMILES: c1(=O)[nH]c2c(o1)ccc(c2)N
• Canonical SMILES: Nc1ccc2c(c1)[nH]c(=O)o2
• InChI: InChI=1S/C7H6N2O2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,8H2,(H,9,10)
• InChIKey: GJXXUHGUCBUXSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 2-benzoxazolinone, 5-amino-
• Synonyms: 5-amino-1,3-benzoxazol-2(3H)-one; 5-Aminobenzo[d]oxazol-2(3H)-one

Database IDs

• CAS Number: 14733-77-8
• MDL Number: MFCD00474884
• PubChem SID: 164310979
• PubChem CID: 26856

CALCULATED PROPERTIES

• Acid pKa: 9.457717
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5004771
• LogD (pH = 7.4): 0.49907663
• Log P: 0.5027007
• Molar Refractivity: 40.9646 cm^3
• Polarizability: 14.486197 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): -0.069

Product Information

• Purity: 95%; 95+%