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

• ChemBase ID: 77024
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: N1(c2cccc(c2OC(C1=O)C)N)CCC
• Canonical SMILES: CC1Oc2c(N(C1=O)CCC)cccc2N
• InChI: InChI=1S/C12H16N2O2/c1-3-7-14-10-6-4-5-9(13)11(10)16-8(2)12(14)15/h4-6,8H,3,7,13H2,1-2H3
• InChIKey: CQLVRIYADYTARJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-amino-2-methyl-4-propyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 8-amino-2-methyl-4-propyl-2H-1,4-benzoxazin-3-one
• Synonyms: 8-Amino-2-methyl-4-propyl-2H-1,4-benzoxazin-3(4H)-one

Database IDs

• MDL Number: MFCD09998381
• PubChem SID: 162041923
• PubChem CID: 44118647

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2261816
• LogD (pH = 7.4): 1.2376997
• Log P: 1.2378486
• Molar Refractivity: 62.4079 cm^3
• Polarizability: 23.665531 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant