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233-36-3 molecular structure
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1H-pyrrolo[2,3-f]quinoline

ChemBase ID: 141161
Molecular Formular: C11H8N2
Molecular Mass: 168.19462
Monoisotopic Mass: 168.06874827
SMILES and InChIs

SMILES:
c1cc2c(ccc3c2[nH]cc3)nc1
Canonical SMILES:
c1cnc2c(c1)c1[nH]ccc1cc2
InChI:
InChI=1S/C11H8N2/c1-2-9-10(12-6-1)4-3-8-5-7-13-11(8)9/h1-7,13H
InChIKey:
IVCGJOSPVGENCT-UHFFFAOYSA-N

Cite this record

CBID:141161 http://www.chembase.cn/molecule-141161.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1H-pyrrolo[2,3-f]quinoline
IUPAC Traditional name
1H-pyrrolo[2,3-f]quinoline
Synonyms
1H-Pyrrolo[2,3-f]quinoline
1H-吡咯并[2,3-f]喹啉
CAS Number
233-36-3
MDL Number
MFCD00462208
PubChem SID
162235396
PubChem CID
12334113

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
685488 external link Add to cart Please log in.
Data Source Data ID
PubChem 12334113 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.880119  H Acceptors
H Donor LogD (pH = 5.5) 2.228494 
LogD (pH = 7.4) 2.2296476  Log P 2.2296624 
Molar Refractivity 51.0658 cm3 Polarizability 22.354206 Å3
Polar Surface Area 28.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
235-240 °C expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
1 expand Show data source
Risk Statements
22-37/38-41 expand Show data source
Safety Statements
26-39 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H315-H318-H335 expand Show data source
GHS Precautionary statements
P261-P280-P301 + P310-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
RID/ADR
UN 2811 6.1/PG 1 expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C11H8N2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 685488 external link
Application
Useful fused pyridino-indole for pharmaceutical research.1
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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