5-[(5-methylfuran-2-yl)methyl]-1,3-thiazol-2-amine

• ChemBase ID: 308703
• Molecular Formular: C9H10N2OS
• Molecular Mass: 194.2535
• Monoisotopic Mass: 194.05138395
• SMILES: c1(ncc(s1)Cc1oc(cc1)C)N
• Canonical SMILES: Cc1ccc(o1)Cc1cnc(s1)N
• InChI: InChI=1S/C9H10N2OS/c1-6-2-3-7(12-6)4-8-5-11-9(10)13-8/h2-3,5H,4H2,1H3,(H2,10,11)
• InChIKey: PLGBERAULUHQJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(5-methylfuran-2-yl)methyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-[(5-methylfuran-2-yl)methyl]-1,3-thiazol-2-amine
• Synonyms: 5-[(5-methyl-2-furyl)methyl]-1,3-thiazol-2-amine

Database IDs

• CAS Number: 308104-99-6
• MDL Number: MFCD02328483

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6765078
• LogD (pH = 7.4): 1.8133664
• Log P: 1.8154966
• Molar Refractivity: 52.7664 cm^3
• Polarizability: 19.256918 Å^3
• Polar Surface Area: 52.05 Å^2