4-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-2-amine

• ChemBase ID: 18324
• Molecular Formular: C9H10N2S2
• Molecular Mass: 210.3191
• Monoisotopic Mass: 210.02854033
• SMILES: c1(c2nc(sc2)N)c(sc(c1)C)C
• Canonical SMILES: Cc1sc(c(c1)c1csc(n1)N)C
• InChI: InChI=1S/C9H10N2S2/c1-5-3-7(6(2)13-5)8-4-12-9(10)11-8/h3-4H,1-2H3,(H2,10,11)
• InChIKey: SKDWLGWJNNTNGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-2-amine
• Synonyms: 4-(2,5-Dimethyl-thiophen-3-yl)-thiazol-2-ylamine; 4-(2,5-dimethylthien-3-yl)-1,3-thiazol-2-amine

Database IDs

• CAS Number: 436152-83-9
• MDL Number: MFCD03424581
• PubChem SID: 160981631
• PubChem CID: 2758663

CALCULATED PROPERTIES

• Acid pKa: 16.675638
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.578512
• LogD (pH = 7.4): 3.5924215
• Log P: 3.592602
• Molar Refractivity: 57.4227 cm^3
• Polarizability: 22.359024 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74°C
• Hydrophobicity(logP): 2.711

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%