2-(1H-pyrazol-3-yl)-10H-phenothiazine

• ChemBase ID: 42295
• Molecular Formular: C15H11N3S
• Molecular Mass: 265.33294
• Monoisotopic Mass: 265.06736837
• SMILES: N1c2c(Sc3c1cccc3)ccc(c1n[nH]cc1)c2
• Canonical SMILES: c1ccc2c(c1)Sc1c(N2)cc(cc1)c1cc[nH]n1
• InChI: InChI=1S/C15H11N3S/c1-2-4-14-12(3-1)17-13-9-10(5-6-15(13)19-14)11-7-8-16-18-11/h1-9,17H,(H,16,18)
• InChIKey: FNWWCIGZVBAOTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrazol-3-yl)-10H-phenothiazine
• IUPAC Traditional name: 2-(1H-pyrazol-3-yl)-10H-phenothiazine
• Synonyms: 2-(1H-Pyrazol-3-yl)-10H-phenothiazine

Database IDs

• CAS Number: 63285-55-2
• MDL Number: MFCD08056669
• PubChem SID: 162047058
• PubChem CID: 12358120

CALCULATED PROPERTIES

• Acid pKa: 14.805687
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.965768
• LogD (pH = 7.4): 3.9659328
• Log P: 3.965935
• Molar Refractivity: 79.6219 cm^3
• Polarizability: 31.176262 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227 °C; 225-227°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%