7-amino-4,4-dimethyl-1,2,3,4-tetrahydronaphthalen-1-one

• ChemBase ID: 796256
• Molecular Formular: C12H15NO
• Molecular Mass: 189.2536
• Monoisotopic Mass: 189.11536411
• SMILES: c1(cc2c(cc1)C(CCC2=O)(C)C)N
• Canonical SMILES: Nc1ccc2c(c1)C(=O)CCC2(C)C
• InChI: InChI=1S/C12H15NO/c1-12(2)6-5-11(14)9-7-8(13)3-4-10(9)12/h3-4,7H,5-6,13H2,1-2H3
• InChIKey: ZQBKNKXDKJMXIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-4,4-dimethyl-1,2,3,4-tetrahydronaphthalen-1-one
• IUPAC Traditional name: 7-amino-4,4-dimethyl-2,3-dihydronaphthalen-1-one
• Synonyms: 7-amino-4,4-dimethyl-3,4-dihydronaphthalen-1(2H)-one

Database IDs

• CAS Number: 166977-93-1

CALCULATED PROPERTIES

• Acid pKa: 16.432714
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.036155
• LogD (pH = 7.4): 2.0392256
• Log P: 2.039265
• Molar Refractivity: 58.0508 cm^3
• Polarizability: 21.841906 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%