methyl 4-(2-amino-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylate

• ChemBase ID: 253647
• Molecular Formular: C9H9N3O2S
• Molecular Mass: 223.25166
• Monoisotopic Mass: 223.04154754
• SMILES: c1(c2nc(sc2)N)cc([nH]c1)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]cc(c1)c1csc(n1)N
• InChI: InChI=1S/C9H9N3O2S/c1-14-8(13)6-2-5(3-11-6)7-4-15-9(10)12-7/h2-4,11H,1H3,(H2,10,12)
• InChIKey: KCDWYVQFWMKJFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(2-amino-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: methyl 4-(2-amino-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylate
• Synonyms: methyl 4-(2-amino-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylate

Database IDs

• MDL Number: MFCD09376370
• PubChem SID: 164309557
• PubChem CID: 16227950

CALCULATED PROPERTIES

• Acid pKa: 10.686811
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5100378
• LogD (pH = 7.4): 1.5234084
• Log P: 1.5238005
• Molar Refractivity: 56.8659 cm^3
• Polarizability: 22.344734 Å^3
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.369

Product Information

• Purity: 95%