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

• ChemBase ID: 309401
• Molecular Formular: C9H10N2O2
• Molecular Mass: 178.1879
• Monoisotopic Mass: 178.07422757
• SMILES: c1(=O)n(c2c(o1)cc(cc2)N)CC
• Canonical SMILES: CCn1c(=O)oc2c1ccc(c2)N
• InChI: InChI=1S/C9H10N2O2/c1-2-11-7-4-3-6(10)5-8(7)13-9(11)12/h3-5H,2,10H2,1H3
• InChIKey: FAQSRBYRLPRXNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-3-ethyl-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 6-amino-3-ethyl-1,3-benzoxazol-2-one
• Synonyms: 6-amino-3-ethyl-1,3-benzoxazol-2(3H)-one

Database IDs

• CAS Number: 184159-08-8
• MDL Number: MFCD08848196

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7222271
• LogD (pH = 7.4): 0.7235577
• Log P: 0.7235747
• Molar Refractivity: 48.8291 cm^3
• Polarizability: 18.146858 Å^3
• Polar Surface Area: 55.56 Å^2