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

• ChemBase ID: 30627
• Molecular Formular: C8H8N2OS
• Molecular Mass: 180.22692
• Monoisotopic Mass: 180.03573389
• SMILES: c1(nc(sc1)N)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1csc(n1)N
• InChI: InChI=1S/C8H8N2OS/c1-5-2-3-7(11-5)6-4-12-8(9)10-6/h2-4H,1H3,(H2,9,10)
• InChIKey: HIBFSFCLIHHSJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-methylfuran-2-yl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(5-methylfuran-2-yl)-1,3-thiazol-2-amine
• Synonyms: 4-(5-Methyl-furan-2-yl)-thiazol-2-ylamine; 4-(5-methyl-2-furyl)-1,3-thiazol-2-amine

Database IDs

• CAS Number: 1634-46-4
• MDL Number: MFCD00503492
• PubChem SID: 160993934
• PubChem CID: 2113305

CALCULATED PROPERTIES

• Acid pKa: 16.456741
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7766519
• LogD (pH = 7.4): 1.7802008
• Log P: 1.7802463
• Molar Refractivity: 47.7449 cm^3
• Polarizability: 18.827354 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 2.212

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%