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

• ChemBase ID: 31004
• Molecular Formular: C7H6N2S2
• Molecular Mass: 182.26594
• Monoisotopic Mass: 181.9972402
• SMILES: n1c(c2sccc2)csc1N
• Canonical SMILES: Nc1scc(n1)c1cccs1
• InChI: InChI=1S/C7H6N2S2/c8-7-9-5(4-11-7)6-2-1-3-10-6/h1-4H,(H2,8,9)
• InChIKey: XRNPDKQNHIKARG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(thiophen-2-yl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(thiophen-2-yl)-1,3-thiazol-2-amine
• Synonyms: 4-Thiophen-2-yl-thiazol-2-ylamine; 4-(thiophen-2-yl)thiazol-2-amine; 4-(2-thienyl)-1,3-thiazol-2-amine; 2-Amino-4-(2-thienyl)thiazole

Database IDs

• CAS Number: 28989-50-6
• MDL Number: MFCD00457532
• PubChem SID: 160994311
• PubChem CID: 243973

CALCULATED PROPERTIES

• Acid pKa: 16.575417
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.28955
• LogD (pH = 7.4): 2.2974842
• Log P: 2.2975864
• Molar Refractivity: 47.0942 cm^3
• Polarizability: 18.850407 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Partition Coefficient: 1.268
• Hydrophobicity(logP): 2.223

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 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%