3-(2-methylpropanamido)naphthalene-2-carboxylic acid

• ChemBase ID: 237289
• Molecular Formular: C15H15NO3
• Molecular Mass: 257.2845
• Monoisotopic Mass: 257.10519335
• SMILES: c1(c(NC(=O)C(C)C)cc2c(c1)cccc2)C(=O)O
• Canonical SMILES: O=C(C(C)C)Nc1cc2ccccc2cc1C(=O)O
• InChI: InChI=1S/C15H15NO3/c1-9(2)14(17)16-13-8-11-6-4-3-5-10(11)7-12(13)15(18)19/h3-9H,1-2H3,(H,16,17)(H,18,19)
• InChIKey: XYWAUUIQQPTWSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylpropanamido)naphthalene-2-carboxylic acid
• IUPAC Traditional name: 3-(2-methylpropanamido)naphthalene-2-carboxylic acid
• Synonyms: 3-(2-methylpropanamido)naphthalene-2-carboxylic acid

Database IDs

• MDL Number: MFCD09044674
• PubChem SID: 164293199
• PubChem CID: 16772359

CALCULATED PROPERTIES

• Acid pKa: 3.4706948
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7317078
• LogD (pH = 7.4): 0.3676058
• Log P: 3.751538
• Molar Refractivity: 73.8288 cm^3
• Polarizability: 28.719292 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): 3.84

Product Information

• Purity: 95%