5,6,7,8-tetrahydronaphthalene-2-carboxamide

• ChemBase ID: 264960
• Molecular Formular: C11H13NO
• Molecular Mass: 175.22702
• Monoisotopic Mass: 175.09971404
• SMILES: C(=O)(c1cc2c(cc1)CCCC2)N
• Canonical SMILES: NC(=O)c1ccc2c(c1)CCCC2
• InChI: InChI=1S/C11H13NO/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h5-7H,1-4H2,(H2,12,13)
• InChIKey: QMYMOARPAJVXDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6,7,8-tetrahydronaphthalene-2-carboxamide
• IUPAC Traditional name: 5,6,7,8-tetrahydronaphthalene-2-carboxamide
• Synonyms: 5,6,7,8-tetrahydronaphthalene-2-carboxamide

Database IDs

• MDL Number: MFCD01712459
• PubChem SID: 164320870
• PubChem CID: 25958

CALCULATED PROPERTIES

• Acid pKa: 14.81368
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2761402
• LogD (pH = 7.4): 2.2761402
• Log P: 2.2761402
• Molar Refractivity: 52.6186 cm^3
• Polarizability: 19.63861 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 2.227

Product Information

• Purity: 95%