2-[4-(1-methyl-1H-pyrrol-3-yl)-1,3-thiazol-2-yl]acetonitrile

• ChemBase ID: 247069
• Molecular Formular: C10H9N3S
• Molecular Mass: 203.26356
• Monoisotopic Mass: 203.0517183
• SMILES: c1(c2nc(sc2)CC#N)cn(cc1)C
• Canonical SMILES: N#CCc1scc(n1)c1ccn(c1)C
• InChI: InChI=1S/C10H9N3S/c1-13-5-3-8(6-13)9-7-14-10(12-9)2-4-11/h3,5-7H,2H2,1H3
• InChIKey: XYJJQQNZFQXNNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1-methyl-1H-pyrrol-3-yl)-1,3-thiazol-2-yl]acetonitrile
• IUPAC Traditional name: 2-[4-(1-methylpyrrol-3-yl)-1,3-thiazol-2-yl]acetonitrile
• Synonyms: 2-[4-(1-methyl-1H-pyrrol-3-yl)-1,3-thiazol-2-yl]acetonitrile

Database IDs

• MDL Number: MFCD21882872
• PubChem SID: 164302979
• PubChem CID: 71695550

CALCULATED PROPERTIES

• Acid pKa: 11.06523
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0419118
• LogD (pH = 7.4): 2.0418227
• Log P: 2.0419166
• Molar Refractivity: 55.4502 cm^3
• Polarizability: 22.043322 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.124

Product Information

• Purity: 95%