4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazole-5-carbaldehyde

• ChemBase ID: 66257
• Molecular Formular: C8H9ClN2OS
• Molecular Mass: 216.68786
• Monoisotopic Mass: 216.0124116
• SMILES: s1c(nc(c1C=O)Cl)N1CCCC1
• Canonical SMILES: O=Cc1sc(nc1Cl)N1CCCC1
• InChI: InChI=1S/C8H9ClN2OS/c9-7-6(5-12)13-8(10-7)11-3-1-2-4-11/h5H,1-4H2
• InChIKey: RNCWKOPQPWDUBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazole-5-carbaldehyde
• IUPAC Traditional name: 4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazole-5-carbaldehyde
• Synonyms: 4-chloro-2-pyrrolidin-1-yl-1,3-thiazole-5-carbaldehyde; 4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazole-5-carbaldehyde; 4-Chloro-2-(1-pyrrolidino)-5-thiazolecarboxaldehyde

Database IDs

• CAS Number: 175543-06-3
• MDL Number: MFCD03453083
• PubChem SID: 162031996
• PubChem CID: 2763066

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4992933
• LogD (pH = 7.4): 2.4992936
• Log P: 2.4992936
• Molar Refractivity: 54.9435 cm^3
• Polarizability: 19.860422 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 1.955

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%