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

• ChemBase ID: 124051
• Molecular Formular: C7H10N2OS
• Molecular Mass: 170.2321
• Monoisotopic Mass: 170.05138395
• SMILES: c1(nc(c(s1)C=O)C)N(C)C
• Canonical SMILES: O=Cc1sc(nc1C)N(C)C
• InChI: InChI=1S/C7H10N2OS/c1-5-6(4-10)11-7(8-5)9(2)3/h4H,1-3H3
• InChIKey: ZEJDCOIUGAVMFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08234570
• PubChem SID: 162218404
• PubChem CID: 12846796

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4005961
• LogD (pH = 7.4): 1.4006438
• Log P: 1.4006444
• Molar Refractivity: 46.1279 cm^3
• Polarizability: 16.637573 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 1.634

Product Information

• Purity: 95%