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

• ChemBase ID: 800855
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: C1C(Oc2ccc(cc2C1=O)N)(C)C
• Canonical SMILES: Nc1ccc2c(c1)C(=O)CC(O2)(C)C
• InChI: InChI=1S/C11H13NO2/c1-11(2)6-9(13)8-5-7(12)3-4-10(8)14-11/h3-5H,6,12H2,1-2H3
• InChIKey: RLSGWLLNYBYPSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 186774-62-9

CALCULATED PROPERTIES

• Acid pKa: 15.028117
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.162573
• LogD (pH = 7.4): 1.1795684
• Log P: 1.1797895
• Molar Refractivity: 54.8217 cm^3
• Polarizability: 20.675072 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%