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

• ChemBase ID: 24955
• Molecular Formular: C7H6N2O2
• Molecular Mass: 150.13474
• Monoisotopic Mass: 150.04292744
• SMILES: c1(=O)[nH]c2c(o1)cc(N)cc2
• Canonical SMILES: Nc1ccc2c(c1)oc(=O)[nH]2
• InChI: InChI=1S/C7H6N2O2/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,8H2,(H,9,10)
• InChIKey: STLPJYGZOIEDAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 6-amino-3H-1,3-benzoxazol-2-one
• Synonyms: 6-Amino-2,3-dihydro-2-oxo-1,3-benzoxazole; 6-Amino-1,3-benzoxazol-2(3H)-one; 6-Amino-2-benzoxazolinone; 6-amino-2,3-dihydro-1,3-benzoxazol-2-one; 6-氨基-2-苯并噁唑酮

Database IDs

• CAS Number: 22876-17-1
• MDL Number: MFCD18840101; MFCD00463899
• PubChem SID: 160988262
• PubChem CID: 826989

CALCULATED PROPERTIES

• Acid pKa: 9.921376
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.501381
• LogD (pH = 7.4): 0.50144386
• Log P: 0.5027007
• Molar Refractivity: 40.9646 cm^3
• Polarizability: 14.486308 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204-209 °C
• Hydrophobicity(logP): -0.069

Safety Information

• Storage Warning: Harmful; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C7H6N2O2

DETAILS

Sigma Aldrich - 717797

Packaging
1 g in glass bottle