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

• ChemBase ID: 257396
• Molecular Formular: C8H9ClN2OS
• Molecular Mass: 216.68786
• Monoisotopic Mass: 216.0124116
• SMILES: c1(nccs1)NCc1occc1.Cl
• Canonical SMILES: c1coc(c1)CNc1nccs1.Cl
• InChI: InChI=1S/C8H8N2OS.ClH/c1-2-7(11-4-1)6-10-8-9-3-5-12-8;/h1-5H,6H2,(H,9,10);1H
• InChIKey: USMYACZFCOKNCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11505418
• PubChem SID: 164313306
• PubChem CID: 45791386

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

• Hydrophobicity(logP): 1.657

Product Information

• Purity: 95%