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

• ChemBase ID: 40947
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: c12C(=O)CCCc1ccc(c2)N
• Canonical SMILES: Nc1ccc2c(c1)C(=O)CCC2
• InChI: InChI=1S/C10H11NO/c11-8-5-4-7-2-1-3-10(12)9(7)6-8/h4-6H,1-3,11H2
• InChIKey: IDNLVJHOEZJNHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-1,2,3,4-tetrahydronaphthalen-1-one
• IUPAC Traditional name: 7-amino-3,4-dihydro-2H-naphthalen-1-one
• Synonyms: 7-amino-1,2,3,4-tetrahydronaphthalen-1-one; 7-Amino-1-tetralone; 7-Amino-1-oxo-1,2,3,4-tetrahydronaphthalene; 7-Amino-3,4-dihydronaphthalen-1(2H)-one; 7-Amino-3,4-dihydro-1(2H)-naphthalenone; 7-Amino-3,4-dihydro-2H-naphthalen-1-one

Database IDs

• CAS Number: 22009-40-1
• MDL Number: MFCD07369817
• PubChem SID: 162045710
• PubChem CID: 327177

CALCULATED PROPERTIES

• Acid pKa: 16.742336
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4493489
• LogD (pH = 7.4): 1.4521627
• Log P: 1.4521987
• Molar Refractivity: 49.0271 cm^3
• Polarizability: 18.154629 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C; 138-140°C
• Hydrophobicity(logP): 1.408

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 97%