4-(furan-2-yl)-1,3-thiazol-2-amine

• ChemBase ID: 113351
• Molecular Formular: C7H6N2OS
• Molecular Mass: 166.20034
• Monoisotopic Mass: 166.02008382
• SMILES: n1c(c2occc2)csc1N
• Canonical SMILES: Nc1scc(n1)c1ccco1
• InChI: InChI=1S/C7H6N2OS/c8-7-9-5(4-11-7)6-2-1-3-10-6/h1-4H,(H2,8,9)
• InChIKey: CGJGALUSBPYALD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-2-yl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(furan-2-yl)-1,3-thiazol-2-amine
• Synonyms: 4-Furan-2-yl-thiazol-2-ylamine; 4-(2-furyl)-1,3-thiazol-2-amine; 2-Amino-4-(2-furyl)thiazole

Database IDs

• CAS Number: 28989-52-8
• MDL Number: MFCD01167261
• PubChem SID: 162098805
• PubChem CID: 727834

CALCULATED PROPERTIES

• Acid pKa: 16.45139
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5771259
• LogD (pH = 7.4): 1.58064
• Log P: 1.580685
• Molar Refractivity: 42.5952 cm^3
• Polarizability: 17.066885 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Partition Coefficient: 0.453
• Hydrophobicity(logP): 1.662

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 95%; 95+%; 97%