6-amino-4-ethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 76955
• Molecular Formular: C10H12N2O2
• Molecular Mass: 192.21448
• Monoisotopic Mass: 192.08987763
• SMILES: N1(c2cc(ccc2OCC1=O)N)CC
• Canonical SMILES: CCN1C(=O)COc2c1cc(N)cc2
• InChI: InChI=1S/C10H12N2O2/c1-2-12-8-5-7(11)3-4-9(8)14-6-10(12)13/h3-5H,2,6,11H2,1H3
• InChIKey: JJWMVWONUDEPCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-4-ethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 6-amino-4-ethyl-2H-1,4-benzoxazin-3-one
• Synonyms: 6-Amino-4-ethyl-2H-1,4-benzoxazin-3(4H)-one

Database IDs

• CAS Number: 103361-44-0
• MDL Number: MFCD09907440
• PubChem SID: 162041854
• PubChem CID: 13665593

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.098684415
• LogD (pH = 7.4): 0.14592484
• Log P: 0.14656201
• Molar Refractivity: 53.39 cm^3
• Polarizability: 19.989315 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant