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

• ChemBase ID: 101470
• Molecular Formular: C8H10N2OS
• Molecular Mass: 182.2428
• Monoisotopic Mass: 182.05138395
• SMILES: c1(ncc(s1)C=O)N1CCCC1
• Canonical SMILES: O=Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C8H10N2OS/c11-6-7-5-9-8(12-7)10-3-1-2-4-10/h5-6H,1-4H2
• InChIKey: CFFWKLLEEVWNLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-1-yl)-1,3-thiazole-5-carbaldehyde
• IUPAC Traditional name: 2-(pyrrolidin-1-yl)-1,3-thiazole-5-carbaldehyde
• Synonyms: 2-pyrrolidin-1-yl-1,3-thiazole-5-carbaldehyde

Database IDs

• CAS Number: 900015-48-7
• MDL Number: MFCD07021330
• PubChem SID: 162087163
• PubChem CID: 2767663

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.675013
• LogD (pH = 7.4): 1.675071
• Log P: 1.6750717
• Molar Refractivity: 49.0774 cm^3
• Polarizability: 17.83387 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%