2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetic acid

• ChemBase ID: 59793
• Molecular Formular: C9H7NO3S
• Molecular Mass: 209.22178
• Monoisotopic Mass: 209.01466409
• SMILES: c1(nc(CC(=O)O)cs1)c1occc1
• Canonical SMILES: OC(=O)Cc1csc(n1)c1ccco1
• InChI: InChI=1S/C9H7NO3S/c11-8(12)4-6-5-14-9(10-6)7-2-1-3-13-7/h1-3,5H,4H2,(H,11,12)
• InChIKey: FLXJVBVLFGMUSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetic acid
• IUPAC Traditional name: [2-(furan-2-yl)-1,3-thiazol-4-yl]acetic acid
• Synonyms: [2-(2-Furyl)-1,3-thiazol-4-yl]acetic acid; 2-(2-(furan-2-yl)thiazol-4-yl)acetic acid

Database IDs

• MDL Number: MFCD06739828
• PubChem SID: 162064556
• PubChem CID: 7176378

CALCULATED PROPERTIES

• Acid pKa: 3.8819096
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.11573664
• LogD (pH = 7.4): -1.4831016
• Log P: 1.7406541
• Molar Refractivity: 59.6945 cm^3
• Polarizability: 19.544703 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): 1.242

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%