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

• ChemBase ID: 76418
• Molecular Formular: C8H7N3S
• Molecular Mass: 177.22628
• Monoisotopic Mass: 177.03606824
• SMILES: n1c(N)scc1c1cnccc1
• Canonical SMILES: Nc1scc(n1)c1cccnc1
• InChI: InChI=1S/C8H7N3S/c9-8-11-7(5-12-8)6-2-1-3-10-4-6/h1-5H,(H2,9,11)
• InChIKey: XOHZQGAYUHOJPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-3-yl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(pyridin-3-yl)-1,3-thiazol-2-amine
• Synonyms: 2-Amino-4-(pyridin-3-yl)-1,3-thiazole; 4-(3-pyridinyl)-1,3-thiazol-2-amine; 4-Pyridin-3-yl-thiazol-2-ylamine; 4-(pyridin-3-yl)thiazol-2-amine; 2-Amino-4-(3-pyridyl)thiazole; 2-AMINO-4-(3-PYRIDYL)THIAZOLE

Database IDs

• CAS Number: 30235-27-9
• MDL Number: MFCD00218013
• PubChem SID: 162041323
• PubChem CID: 154893

CALCULATED PROPERTIES

• Acid pKa: 16.66182
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2698324
• LogD (pH = 7.4): 1.3023362
• Log P: 1.302766
• Molar Refractivity: 48.0474 cm^3
• Polarizability: 19.283823 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Partition Coefficient: 0.855
• Hydrophobicity(logP): 0.939

Safety Information

• Storage Warning: Irritant
• 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%; 98%