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10165-86-3 molecular structure
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methyl 6-formylpyridine-3-carboxylate

ChemBase ID: 42781
Molecular Formular: C8H7NO3
Molecular Mass: 165.14608
Monoisotopic Mass: 165.04259309
SMILES and InChIs

SMILES:
c1(C(=O)OC)cnc(C=O)cc1
Canonical SMILES:
COC(=O)c1ccc(nc1)C=O
InChI:
InChI=1S/C8H7NO3/c1-12-8(11)6-2-3-7(5-10)9-4-6/h2-5H,1H3
InChIKey:
BZOWIADSJYMJJJ-UHFFFAOYSA-N

Cite this record

CBID:42781 http://www.chembase.cn/molecule-42781.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 6-formylpyridine-3-carboxylate
IUPAC Traditional name
methyl 6-formylpyridine-3-carboxylate
Synonyms
Methyl 6-formylnicotinate
methyl 6-formylpyridine-3-carboxylate
CAS Number
10165-86-3
MDL Number
MFCD08275010
PubChem SID
162047544
PubChem CID
586269

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1460283  LogD (pH = 7.4) 1.1460949 
Log P 1.1460958  Molar Refractivity 42.1252 cm3
Polarizability 15.806954 Å3 Polar Surface Area 56.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
121 - 123 °C expand Show data source
Hydrophobicity(logP)
0.632 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
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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