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

• ChemBase ID: 76958
• Molecular Formular: C11H14N2O2
• Molecular Mass: 206.24106
• Monoisotopic Mass: 206.1055277
• SMILES: N1(C(=O)COc2ccc(cc12)N)CCC
• Canonical SMILES: CCCN1C(=O)COc2c1cc(N)cc2
• InChI: InChI=1S/C11H14N2O2/c1-2-5-13-9-6-8(12)3-4-10(9)15-7-11(13)14/h3-4,6H,2,5,7,12H2,1H3
• InChIKey: FLKCUBJJJCHYGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02947083
• PubChem SID: 162041857
• PubChem CID: 13665594

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.61814964
• LogD (pH = 7.4): 0.6684041
• Log P: 0.6690844
• Molar Refractivity: 57.914 cm^3
• Polarizability: 21.82574 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant