5-(furan-2-ylmethyl)-4-methyl-1,3-thiazol-2-amine

• ChemBase ID: 245945
• Molecular Formular: C9H10N2OS
• Molecular Mass: 194.2535
• Monoisotopic Mass: 194.05138395
• SMILES: n1c(sc(c1C)Cc1occc1)N
• Canonical SMILES: Nc1nc(c(s1)Cc1ccco1)C
• InChI: InChI=1S/C9H10N2OS/c1-6-8(13-9(10)11-6)5-7-3-2-4-12-7/h2-4H,5H2,1H3,(H2,10,11)
• InChIKey: FLGXEJHFTPXBSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(furan-2-ylmethyl)-4-methyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-(furan-2-ylmethyl)-4-methyl-1,3-thiazol-2-amine
• Synonyms: 5-(2-furylmethyl)-4-methyl-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD06655320
• PubChem SID: 164301855
• PubChem CID: 4961887

CALCULATED PROPERTIES

• Acid pKa: 17.267147
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6372175
• LogD (pH = 7.4): 1.7457175
• Log P: 1.7473054
• Molar Refractivity: 52.2082 cm^3
• Polarizability: 19.249517 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.921

Product Information

• Purity: 95%