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

• ChemBase ID: 261955
• Molecular Formular: C9H10N2OS
• Molecular Mass: 194.2535
• Monoisotopic Mass: 194.05138395
• SMILES: c1(c2nc(sc2)N)c(oc(c1)C)C
• Canonical SMILES: Cc1oc(c(c1)c1csc(n1)N)C
• InChI: InChI=1S/C9H10N2OS/c1-5-3-7(6(2)12-5)8-4-13-9(10)11-8/h3-4H,1-2H3,(H2,10,11)
• InChIKey: RIDPPBQSUDEXBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-dimethylfuran-3-yl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(2,5-dimethylfuran-3-yl)-1,3-thiazol-2-amine
• Synonyms: 4-(2,5-dimethylfuran-3-yl)-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD11190779
• PubChem SID: 164317865
• PubChem CID: 21898208

CALCULATED PROPERTIES

• Acid pKa: 16.64356
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0471697
• LogD (pH = 7.4): 2.059645
• Log P: 2.0598066
• Molar Refractivity: 53.0171 cm^3
• Polarizability: 20.582516 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 2.201

Product Information

• Purity: 95%