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

• ChemBase ID: 30019
• Molecular Formular: C8H7N3S
• Molecular Mass: 177.22628
• Monoisotopic Mass: 177.03606824
• SMILES: n1c(csc1N)c1ncccc1
• Canonical SMILES: Nc1scc(n1)c1ccccn1
• InChI: InChI=1S/C8H7N3S/c9-8-11-7(5-12-8)6-3-1-2-4-10-6/h1-5H,(H2,9,11)
• InChIKey: BLKHMTAXNXLDJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 30235-26-8
• MDL Number: MFCD00460417
• PubChem SID: 160993326
• PubChem CID: 1092459

CALCULATED PROPERTIES

• Acid pKa: 16.507267
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6885463
• LogD (pH = 7.4): 1.6886153
• Log P: 1.6886163
• Molar Refractivity: 47.6754 cm^3
• Polarizability: 19.291815 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Partition Coefficient: 0.817
• Hydrophobicity(logP): 1.149

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-P501A

Product Information

• Purity: 95%; 95+%; 97%; 98%