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58038-66-7 molecular structure
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ethyl 8-fluoro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carboxylate

ChemBase ID: 42707
Molecular Formular: C14H15FN2O2
Molecular Mass: 262.2795032
Monoisotopic Mass: 262.11175595
SMILES and InChIs

SMILES:
c12c([nH]c3c1cc(cc3)F)CCN(C2)C(=O)OCC
Canonical SMILES:
CCOC(=O)N1Cc2c(CC1)[nH]c1c2cc(F)cc1
InChI:
InChI=1S/C14H15FN2O2/c1-2-19-14(18)17-6-5-13-11(8-17)10-7-9(15)3-4-12(10)16-13/h3-4,7,16H,2,5-6,8H2,1H3
InChIKey:
OYAGMJMNTRNOCC-UHFFFAOYSA-N

Cite this record

CBID:42707 http://www.chembase.cn/molecule-42707.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 8-fluoro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carboxylate
IUPAC Traditional name
ethyl 8-fluoro-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carboxylate
Synonyms
ethyl 8-fluoro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indole-2-carboxylate
Ethyl 8-fluoro-1,3,4,5-tetrahydro-2H-pyrido-[4,3-b]indole-2-carboxylate
Ethyl 8-fluoro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indole-2-carboxylate 95%
CAS Number
58038-66-7
MDL Number
MFCD02930345
PubChem SID
162047470
PubChem CID
2764557

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2764557 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.585641  H Acceptors
H Donor LogD (pH = 5.5) 2.0902882 
LogD (pH = 7.4) 2.0902882  Log P 2.0902882 
Molar Refractivity 69.8445 cm3 Polarizability 27.403898 Å3
Polar Surface Area 45.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
172 - 173 °C expand Show data source
172-173°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Light Sensitive expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
> 95% expand Show data source
>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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