2-[3-(2-amino-1,3-thiazol-4-yl)-2,5-dimethyl-1H-pyrrol-1-yl]ethan-1-ol

• ChemBase ID: 18120
• Molecular Formular: C11H15N3OS
• Molecular Mass: 237.3213
• Monoisotopic Mass: 237.09358312
• SMILES: c1(c(n(c(c1)C)CCO)C)c1nc(sc1)N
• Canonical SMILES: OCCn1c(C)cc(c1C)c1csc(n1)N
• InChI: InChI=1S/C11H15N3OS/c1-7-5-9(8(2)14(7)3-4-15)10-6-16-11(12)13-10/h5-6,15H,3-4H2,1-2H3,(H2,12,13)
• InChIKey: LSHMUGZRACLQRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-amino-1,3-thiazol-4-yl)-2,5-dimethyl-1H-pyrrol-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[3-(2-amino-1,3-thiazol-4-yl)-2,5-dimethylpyrrol-1-yl]ethanol
• Synonyms: 2-[3-(2-Amino-thiazol-4-yl)-2,5-dimethyl-pyrrol-1-yl]-ethanol

Database IDs

• MDL Number: MFCD08144798
• PubChem SID: 160981427
• PubChem CID: 6498144

CALCULATED PROPERTIES

• Acid pKa: 15.440622
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5193465
• LogD (pH = 7.4): 1.5328442
• Log P: 1.5330192
• Molar Refractivity: 66.4515 cm^3
• Polarizability: 25.636007 Å^3
• Polar Surface Area: 64.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false