2-(1H-pyrazol-3-yl)-1,3-benzothiazole

• ChemBase ID: 297542
• Molecular Formular: C10H7N3S
• Molecular Mass: 201.24768
• Monoisotopic Mass: 201.03606824
• SMILES: c1ccc2c(c1)nc(s2)c1cc[nH]n1
• Canonical SMILES: c1[nH]nc(c1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C10H7N3S/c1-2-4-9-7(3-1)12-10(14-9)8-5-6-11-13-8/h1-6H,(H,11,13)
• InChIKey: YAMYGQRUEXYQIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrazol-3-yl)-1,3-benzothiazole
• IUPAC Traditional name: 2-(1H-pyrazol-3-yl)-1,3-benzothiazole
• Synonyms: 2-(1H-Pyrazol-3-yl)benzothiazole; 2-(1H-吡唑-3-基)苯并噻唑

Database IDs

• CAS Number: 256414-72-9
• MDL Number: MFCD01934517
• PubChem SID: 180683073
• PubChem CID: 24208803

CALCULATED PROPERTIES

• Acid pKa: 11.623072
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8282573
• LogD (pH = 7.4): 2.8282504
• Log P: 2.8282764
• Molar Refractivity: 65.5457 cm^3
• Polarizability: 22.742867 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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: 99%