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63285-55-2 molecular structure
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2-(1H-pyrazol-3-yl)-10H-phenothiazine

ChemBase ID: 42295
Molecular Formular: C15H11N3S
Molecular Mass: 265.33294
Monoisotopic Mass: 265.06736837
SMILES and InChIs

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

Cite this record

CBID:42295 http://www.chembase.cn/molecule-42295.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
63285-55-2
MDL Number
MFCD08056669
PubChem SID
162047058
PubChem CID
12358120

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12358120 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.805687  H Acceptors
H Donor LogD (pH = 5.5) 3.965768 
LogD (pH = 7.4) 3.9659328  Log P 3.965935 
Molar Refractivity 79.6219 cm3 Polarizability 31.176262 Å3
Polar Surface Area 40.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
225 - 227 °C expand Show data source
225-227°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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