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1171742-69-0 molecular structure
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2-methylpyridine-4-carbaldehyde hydrochloride

ChemBase ID: 61508
Molecular Formular: C7H8ClNO
Molecular Mass: 157.59752
Monoisotopic Mass: 157.02944156
SMILES and InChIs

SMILES:
n1c(cc(C=O)cc1)C.Cl
Canonical SMILES:
O=Cc1ccnc(c1)C.Cl
InChI:
InChI=1S/C7H7NO.ClH/c1-6-4-7(5-9)2-3-8-6;/h2-5H,1H3;1H
InChIKey:
UDCKDGVYVHNHHP-UHFFFAOYSA-N

Cite this record

CBID:61508 http://www.chembase.cn/molecule-61508.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methylpyridine-4-carbaldehyde hydrochloride
IUPAC Traditional name
2-methylpyridine-4-carbaldehyde hydrochloride
Synonyms
2-Methylisonicotinaldehyde hydrochloride
CAS Number
1171742-69-0
MDL Number
MFCD11840326
PubChem SID
162027249
PubChem CID
43819150

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 43819150 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.58950114  LogD (pH = 7.4) 0.59931916 
Log P 0.5994459  Molar Refractivity 35.0766 cm3
Polarizability 13.087653 Å3 Polar Surface Area 29.96 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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