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

• ChemBase ID: 800854
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: C1C(Oc2ccc(cc2C1=O)N)(C)CC
• Canonical SMILES: CCC1(C)CC(=O)c2c(O1)ccc(c2)N
• InChI: InChI=1S/C12H15NO2/c1-3-12(2)7-10(14)9-6-8(13)4-5-11(9)15-12/h4-6H,3,7,13H2,1-2H3
• InChIKey: MGMIRIXEBOIMGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2-ethyl-2-methyl-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 6-amino-2-ethyl-2-methyl-3H-1-benzopyran-4-one
• Synonyms: 6-Amino-2-ethyl-2-methyl-chroman-4-one

Database IDs

• CAS Number: 886363-56-0

CALCULATED PROPERTIES

• Acid pKa: 14.878668
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6839602
• LogD (pH = 7.4): 1.702076
• Log P: 1.702312
• Molar Refractivity: 59.3457 cm^3
• Polarizability: 22.5153 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%