2-(naphthalen-1-yl)-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 247631
• Molecular Formular: C14H9NO2S
• Molecular Mass: 255.29176
• Monoisotopic Mass: 255.03539953
• SMILES: n1c(csc1c1c2c(ccc1)cccc2)C(=O)O
• Canonical SMILES: OC(=O)c1csc(n1)c1cccc2c1cccc2
• InChI: InChI=1S/C14H9NO2S/c16-14(17)12-8-18-13(15-12)11-7-3-5-9-4-1-2-6-10(9)11/h1-8H,(H,16,17)
• InChIKey: AQRUWPVKXHZCKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(naphthalen-1-yl)-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-(naphthalen-1-yl)-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-(naphthalen-1-yl)-1,3-thiazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD07376364
• PubChem SID: 164303541
• PubChem CID: 43322541

CALCULATED PROPERTIES

• Acid pKa: 3.1761832
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.387924
• LogD (pH = 7.4): 0.23979479
• Log P: 3.6897187
• Molar Refractivity: 79.7024 cm^3
• Polarizability: 28.235153 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 4.103

Product Information

• Purity: 95%