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425380-37-6 molecular structure
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4-bromo-7-methoxy-1H-pyrrolo[2,3-c]pyridine

ChemBase ID: 45189
Molecular Formular: C8H7BrN2O
Molecular Mass: 227.05798
Monoisotopic Mass: 225.97417485
SMILES and InChIs

SMILES:
c12c(c(ncc1Br)OC)[nH]cc2
Canonical SMILES:
COc1ncc(c2c1[nH]cc2)Br
InChI:
InChI=1S/C8H7BrN2O/c1-12-8-7-5(2-3-10-7)6(9)4-11-8/h2-4,10H,1H3
InChIKey:
OHOIMHHFHQTXLQ-UHFFFAOYSA-N

Cite this record

CBID:45189 http://www.chembase.cn/molecule-45189.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-7-methoxy-1H-pyrrolo[2,3-c]pyridine
IUPAC Traditional name
4-bromo-7-methoxy-1H-pyrrolo[2,3-c]pyridine
Synonyms
4-Bromo-7-methoxy-1H-pyrrolo[2,3-c]pyridine
CAS Number
425380-37-6
MDL Number
MFCD11845544
PubChem SID
162049952
PubChem CID
11806401

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11806401 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.03235  H Acceptors
H Donor LogD (pH = 5.5) 2.05975 
LogD (pH = 7.4) 2.0598717  Log P 2.0598743 
Molar Refractivity 49.3871 cm3 Polarizability 19.943201 Å3
Polar Surface Area 37.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
174 - 175 °C expand Show data source
174-175°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
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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