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

• ChemBase ID: 252093
• Molecular Formular: C6H7ClN2OS
• Molecular Mass: 190.65058
• Monoisotopic Mass: 189.99676153
• SMILES: n1c(sc(c1Cl)C=O)N(C)C
• Canonical SMILES: O=Cc1sc(nc1Cl)N(C)C
• InChI: InChI=1S/C6H7ClN2OS/c1-9(2)6-8-5(7)4(3-10)11-6/h3H,1-2H3
• InChIKey: WQEAFACWNKVEMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(dimethylamino)-1,3-thiazole-5-carbaldehyde
• IUPAC Traditional name: 4-chloro-2-(dimethylamino)-1,3-thiazole-5-carbaldehyde
• Synonyms: 4-chloro-2-(dimethylamino)-1,3-thiazole-5-carbaldehyde

Database IDs

• CAS Number: 129865-54-9
• MDL Number: MFCD07852062
• PubChem SID: 164308003
• PubChem CID: 9118376

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0934958
• LogD (pH = 7.4): 2.093496
• Log P: 2.093496
• Molar Refractivity: 47.4025 cm^3
• Polarizability: 16.92881 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 1.841

Product Information

• Purity: 95%