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

• ChemBase ID: 812387
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: c1(cc2c(cc1)CCC(=O)C2)N
• Canonical SMILES: Nc1cc2CC(=O)CCc2cc1
• InChI: InChI=1S/C10H11NO/c11-9-3-1-7-2-4-10(12)6-8(7)5-9/h1,3,5H,2,4,6,11H2
• InChIKey: FHTVMTXPCSHMQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-1,2,3,4-tetrahydronaphthalen-2-one
• IUPAC Traditional name: 7-amino-3,4-dihydro-1H-naphthalen-2-one
• Synonyms: 7-AMINO-3,4-DIHYDRO-1H-NAPHTHALEN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 16.0731
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3955368
• LogD (pH = 7.4): 1.4170747
• Log P: 1.4173564
• Molar Refractivity: 48.882 cm^3
• Polarizability: 18.173285 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%