Home > Compound List > Compound details
6631-94-3 molecular structure
click picture or here to close

1-(10H-phenothiazin-2-yl)ethan-1-one

ChemBase ID: 75122
Molecular Formular: C14H11NOS
Molecular Mass: 241.30824
Monoisotopic Mass: 241.05613498
SMILES and InChIs

SMILES:
O=C(c1cc2c(cc1)Sc1ccccc1N2)C
Canonical SMILES:
CC(=O)c1ccc2c(c1)Nc1c(S2)cccc1
InChI:
InChI=1S/C14H11NOS/c1-9(16)10-6-7-14-12(8-10)15-11-4-2-3-5-13(11)17-14/h2-8,15H,1H3
InChIKey:
JWGBOHJGWOPYCL-UHFFFAOYSA-N

Cite this record

CBID:75122 http://www.chembase.cn/molecule-75122.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(10H-phenothiazin-2-yl)ethan-1-one
IUPAC Traditional name
1-(10H-phenothiazin-2-yl)ethanone
Synonyms
2-Acetylphenothiazine
2-Acetylphenothiazine
1-(10H-Phenothiazin-2-yl)ethanone
1-(10H-phenothiazin-2-yl)ethan-1-one
2-乙酰基吩噻嗪
CAS Number
6631-94-3
EC Number
229-626-4
MDL Number
MFCD00005017
PubChem SID
162040040
24850493
PubChem CID
81131

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.061682  H Acceptors
H Donor LogD (pH = 5.5) 3.1863227 
LogD (pH = 7.4) 3.1863227  Log P 3.1863227 
Molar Refractivity 71.5731 cm3 Polarizability 27.10929 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
180-185 °C(lit.) expand Show data source
182 - 184°C expand Show data source
Hydrophobicity(logP)
4.076 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
Empirical Formula (Hill Notation)
C14H11NOS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 175226 external link
Packaging
25, 100 g in poly bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle