naphthalene-1-carboxamide

• ChemBase ID: 8671
• Molecular Formular: C11H9NO
• Molecular Mass: 171.19526
• Monoisotopic Mass: 171.06841391
• SMILES: NC(=O)c1c2c(ccc1)cccc2
• Canonical SMILES: NC(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C11H9NO/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H2,12,13)
• InChIKey: RMHJJUOPOWPRBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: naphthalene-1-carboxamide
• IUPAC Traditional name: 1-naphthalenecarboxamide
• Synonyms: Naphthalene-1-carboxamide; 1-Naphthamide; 萘-1-甲酰胺

Database IDs

• CAS Number: 2243-81-4
• MDL Number: MFCD00014314
• Beilstein Number: 2044731
• PubChem SID: 160971978
• PubChem CID: 75244

CALCULATED PROPERTIES

• Acid pKa: 14.968462
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8133625
• LogD (pH = 7.4): 1.8133628
• Log P: 1.8133628
• Molar Refractivity: 51.5866 cm^3
• Polarizability: 20.7181 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200-202°C; 206-210°C

Safety Information

• Storage Warning: IRRITANT, IRRITANT-HARMFUL
• TSCA Listed: false; 否

Product Information

• Purity: 98%