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

• ChemBase ID: 88649
• Molecular Formular: C7H6N2O2
• Molecular Mass: 150.13474
• Monoisotopic Mass: 150.04292744
• SMILES: o1c2c(cccc2[nH]c1=O)N
• Canonical SMILES: O=c1oc2c([nH]1)cccc2N
• InChI: InChI=1S/C7H6N2O2/c8-4-2-1-3-5-6(4)11-7(10)9-5/h1-3H,8H2,(H,9,10)
• InChIKey: CLCPWTXGFUIRJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 81282-60-2
• PubChem SID: 162075570
• PubChem CID: 11147814

CALCULATED PROPERTIES

• Acid pKa: 9.465267
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.50247633
• LogD (pH = 7.4): 0.4991636
• Log P: 0.5027007
• Molar Refractivity: 40.9646 cm^3
• Polarizability: 14.488412 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Ethyl Acetate; Methanol
• Apperance: Tan Solid

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 97%; 98%

DETAILS

Toronto Research Chemicals - A593750

Intermediate for the preparation of bifeprunox mesylate.