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

• ChemBase ID: 159829
• Molecular Formular: C7H5ClN2O2
• Molecular Mass: 184.5798
• Monoisotopic Mass: 184.00395509
• SMILES: c1c(cc2c(c1N)oc(=O)[nH]2)Cl
• Canonical SMILES: Nc1cc(Cl)cc2c1oc(=O)[nH]2
• InChI: InChI=1S/C7H5ClN2O2/c8-3-1-4(9)6-5(2-3)10-7(11)12-6/h1-2H,9H2,(H,10,11)
• InChIKey: KFRHLRRYYDOKGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-5-chloro-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 7-amino-5-chloro-3H-1,3-benzoxazol-2-one
• Synonyms: 7-Amino-5-chloro-2(3H)-benzoxazolone

Database IDs

• CAS Number: 889884-60-0
• PubChem SID: 162253964
• PubChem CID: 29971363

CALCULATED PROPERTIES

• Acid pKa: 9.373311
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1066636
• LogD (pH = 7.4): 1.1023812
• Log P: 1.1067454
• Molar Refractivity: 45.7694 cm^3
• Polarizability: 16.432102 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Ethanol; Methanol
• Apperance: Tan Solid
• Melting Point: >220°C (dec.)

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - A593875

An intermediate in the synthesis of Bifeprunox, which is used as an antipsychotic compound.