N-(3-aminonaphthalen-1-yl)acetamide

• ChemBase ID: 78971
• Molecular Formular: C12H12N2O
• Molecular Mass: 200.23648
• Monoisotopic Mass: 200.09496301
• SMILES: Nc1cc2ccccc2c(c1)NC(=O)C
• Canonical SMILES: CC(=O)Nc1cc(N)cc2c1cccc2
• InChI: InChI=1S/C12H12N2O/c1-8(15)14-12-7-10(13)6-9-4-2-3-5-11(9)12/h2-7H,13H2,1H3,(H,14,15)
• InChIKey: PJYZGMFZGBKNMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminonaphthalen-1-yl)acetamide
• IUPAC Traditional name: N-(3-aminonaphthalen-1-yl)acetamide
• Synonyms: 1-(Acetylamino)-3-aminonaphthalene; N-(3-Aminonaphth-1-yl)acetamide; 1-Acetamido-3-aminonaphthalene

Database IDs

• CAS Number: 721970-24-7
• MDL Number: MFCD09263886
• PubChem SID: 162043734
• PubChem CID: 44118829

CALCULATED PROPERTIES

• Acid pKa: 13.545994
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.364248
• LogD (pH = 7.4): 1.3714145
• Log P: 1.3715069
• Molar Refractivity: 62.0716 cm^3
• Polarizability: 23.885721 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant