1,2,3,4-tetrahydronaphthalene-2-carboxamide

• ChemBase ID: 801324
• Molecular Formular: C11H13NO
• Molecular Mass: 175.22702
• Monoisotopic Mass: 175.09971404
• SMILES: c1cc2c(cc1)CCC(C2)C(=O)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/h1-4,10H,5-7H2,(H2,12,13)
• InChIKey: YPJUUALGVIQOLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrahydronaphthalene-2-carboxamide
• IUPAC Traditional name: 1,2,3,4-tetrahydronaphthalene-2-carboxamide
• Synonyms: 1,2,3,4-TETRAHYDRO-2-NAPHTHALENECARBOXAMIDE

Database IDs

• CAS Number: 105906-96-5

CALCULATED PROPERTIES

• Acid pKa: 16.501532
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8413019
• LogD (pH = 7.4): 1.8413019
• Log P: 1.8413019
• Molar Refractivity: 51.6023 cm^3
• Polarizability: 20.013704 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%