1-(1,3-thiazol-2-yl)-1H-pyrrole-2-carbonitrile

• ChemBase ID: 41456
• Molecular Formular: C8H5N3S
• Molecular Mass: 175.2104
• Monoisotopic Mass: 175.02041818
• SMILES: c1sc(nc1)n1cccc1C#N
• Canonical SMILES: N#Cc1cccn1c1nccs1
• InChI: InChI=1S/C8H5N3S/c9-6-7-2-1-4-11(7)8-10-3-5-12-8/h1-5H
• InChIKey: VPAIWWAIPXYULB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-thiazol-2-yl)-1H-pyrrole-2-carbonitrile
• IUPAC Traditional name: 1-(1,3-thiazol-2-yl)pyrrole-2-carbonitrile
• Synonyms: 1-(1,3-Thiazol-2-yl)-1H-pyrrole-2-carbonitrile

Database IDs

• CAS Number: 439108-81-3
• MDL Number: MFCD03012931
• PubChem SID: 162046219
• PubChem CID: 1477841

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4004233
• LogD (pH = 7.4): 1.4007952
• Log P: 1.4008
• Molar Refractivity: 56.0912 cm^3
• Polarizability: 17.272013 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 59 °C; 58-59°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%