1-acetamido-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid

• ChemBase ID: 269215
• Molecular Formular: C13H15NO3
• Molecular Mass: 233.2631
• Monoisotopic Mass: 233.10519335
• SMILES: C1(c2c(CCC1)cccc2)(C(=O)O)NC(=O)C
• Canonical SMILES: CC(=O)NC1(CCCc2c1cccc2)C(=O)O
• InChI: InChI=1S/C13H15NO3/c1-9(15)14-13(12(16)17)8-4-6-10-5-2-3-7-11(10)13/h2-3,5,7H,4,6,8H2,1H3,(H,14,15)(H,16,17)
• InChIKey: FFZZRLPMKXOLLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetamido-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
• IUPAC Traditional name: 1-acetamido-3,4-dihydro-2H-naphthalene-1-carboxylic acid
• Synonyms: 1-acetamido-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid

Database IDs

• MDL Number: MFCD16817518
• PubChem SID: 164325125
• PubChem CID: 50986301

CALCULATED PROPERTIES

• Acid pKa: 3.8721383
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.019780915
• LogD (pH = 7.4): -1.6149814
• Log P: 1.6127843
• Molar Refractivity: 62.2814 cm^3
• Polarizability: 24.145668 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.824

Product Information

• Purity: 95%