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

• ChemBase ID: 59623
• Molecular Formular: C9H8N2O2S
• Molecular Mass: 208.23702
• Monoisotopic Mass: 208.03064851
• SMILES: c1(nc(CC(=O)O)cs1)n1cccc1
• Canonical SMILES: OC(=O)Cc1csc(n1)n1cccc1
• InChI: InChI=1S/C9H8N2O2S/c12-8(13)5-7-6-14-9(10-7)11-3-1-2-4-11/h1-4,6H,5H2,(H,12,13)
• InChIKey: MMPMGAAYJDEKAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02665538
• PubChem SID: 162064386
• PubChem CID: 4714946

CALCULATED PROPERTIES

• Acid pKa: 4.5801873
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.87590855
• LogD (pH = 7.4): -0.9192698
• Log P: 1.8516
• Molar Refractivity: 61.4277 cm^3
• Polarizability: 19.686895 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.544

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%