N-(furan-2-ylmethyl)-1,3-thiazol-2-amine

• ChemBase ID: 114620
• Molecular Formular: C8H8N2OS
• Molecular Mass: 180.22692
• Monoisotopic Mass: 180.03573389
• SMILES: c1(nccs1)NCc1occc1
• Canonical SMILES: c1coc(c1)CNc1nccs1
• InChI: InChI=1S/C8H8N2OS/c1-2-7(11-4-1)6-10-8-9-3-5-12-8/h1-5H,6H2,(H,9,10)
• InChIKey: NMQMOLVKKJVZJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: N-(furan-2-ylmethyl)-1,3-thiazol-2-amine
• Synonyms: N-(2-Furylmethyl)-1,3-thiazol-2-amine hydrochloride

Database IDs

• MDL Number: MFCD11505418
• PubChem SID: 162099551
• PubChem CID: 27368797

CALCULATED PROPERTIES

• Acid pKa: 13.976909
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5631241
• LogD (pH = 7.4): 1.5736502
• Log P: 1.5737865
• Molar Refractivity: 47.937 cm^3
• Polarizability: 17.57316 Å^3
• Polar Surface Area: 38.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.235

Product Information

• Purity: 95+%
• Salt Data: HCl