2-(dimethylamino)-1,3-thiazole-5-carbaldehyde

• ChemBase ID: 261783
• Molecular Formular: C6H8N2OS
• Molecular Mass: 156.20552
• Monoisotopic Mass: 156.03573389
• SMILES: c1(ncc(s1)C=O)N(C)C
• Canonical SMILES: O=Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C6H8N2OS/c1-8(2)6-7-3-5(4-9)10-6/h3-4H,1-2H3
• InChIKey: ZOPJEHPVWLTDJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-1,3-thiazole-5-carbaldehyde
• IUPAC Traditional name: 2-(dimethylamino)-1,3-thiazole-5-carbaldehyde
• Synonyms: 2-(dimethylamino)-1,3-thiazole-5-carbaldehyde; 2-DIMETHYLAMINO-THIAZOLE-5-CARBALDEHYDE

Database IDs

• CAS Number: 1005-28-3
• MDL Number: MFCD03844445
• PubChem SID: 164317693
• PubChem CID: 12846795

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2692102
• LogD (pH = 7.4): 1.2692734
• Log P: 1.2692742
• Molar Refractivity: 41.5364 cm^3
• Polarizability: 14.892001 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.135

Product Information

• Purity: 95%; 98%