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858275-30-6 molecular structure
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2-methyl-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde

ChemBase ID: 288496
Molecular Formular: C9H8N2O
Molecular Mass: 160.17262
Monoisotopic Mass: 160.06366289
SMILES and InChIs

SMILES:
Cc1c(C=O)c2c([nH]1)nccc2
Canonical SMILES:
O=Cc1c(C)[nH]c2c1cccn2
InChI:
InChI=1S/C9H8N2O/c1-6-8(5-12)7-3-2-4-10-9(7)11-6/h2-5H,1H3,(H,10,11)
InChIKey:
DXESDXYYNGHALB-UHFFFAOYSA-N

Cite this record

CBID:288496 http://www.chembase.cn/molecule-288496.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde
IUPAC Traditional name
2-methyl-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde
Synonyms
2-Methyl-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde
CAS Number
858275-30-6
MDL Number
MFCD11616737
PubChem SID
180674027
PubChem CID
49759028

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD208248 Please log in.
Data Source Data ID
PubChem 49759028 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.253855  H Acceptors
H Donor LogD (pH = 5.5) 1.1263951 
LogD (pH = 7.4) 1.1337656  Log P 1.1338611 
Molar Refractivity 46.6739 cm3 Polarizability 17.63644 Å3
Polar Surface Area 45.75 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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