4-(4-methylphenyl)-1,3-thiazol-2-amine; methanedione

• ChemBase ID: 297900
• Molecular Formular: C11H10N2O2S
• Molecular Mass: 234.2743
• Monoisotopic Mass: 234.04629857
• SMILES: Cc1ccc(cc1)c1csc(n1)N.C(=O)=O
• Canonical SMILES: Cc1ccc(cc1)c1csc(n1)N.O=C=O
• InChI: InChI=1S/C10H10N2S.CO2/c1-7-2-4-8(5-3-7)9-6-13-10(11)12-9;2-1-3/h2-6H,1H3,(H2,11,12)
• InChIKey: YTMITFLGLJMOPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylphenyl)-1,3-thiazol-2-amine; methanedione
• IUPAC Traditional name: 4-(4-methylphenyl)-1,3-thiazol-2-amine; carbon dioxide
• Synonyms: 4-(4-Acetoxyphenyl)-2-aminothiazole; 4-(4-乙酰氧基苯基)-2-氨基噻唑

Database IDs

• MDL Number: MFCD06739847
• PubChem SID: 180683431
• PubChem CID: 73995270

CALCULATED PROPERTIES

• Acid pKa: 16.707079
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0182672
• LogD (pH = 7.4): 3.0336597
• Log P: 3.0338597
• Molar Refractivity: 55.2455 cm^3
• Polarizability: 21.957148 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 97%