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125104-34-9 molecular structure
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methyl 2-formylpyridine-4-carboxylate

ChemBase ID: 292507
Molecular Formular: C8H7NO3
Molecular Mass: 165.14608
Monoisotopic Mass: 165.04259309
SMILES and InChIs

SMILES:
O=C(OC)c1ccnc(C=O)c1
Canonical SMILES:
COC(=O)c1ccnc(c1)C=O
InChI:
InChI=1S/C8H7NO3/c1-12-8(11)6-2-3-9-7(4-6)5-10/h2-5H,1H3
InChIKey:
FLXVRBSKKVMMQQ-UHFFFAOYSA-N

Cite this record

CBID:292507 http://www.chembase.cn/molecule-292507.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-formylpyridine-4-carboxylate
IUPAC Traditional name
methyl 2-formylpyridine-4-carboxylate
Synonyms
Methyl 2-formylisonicotinate
CAS Number
125104-34-9
PubChem SID
180678038
PubChem CID
19744506

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD241345 Please log in.
Data Source Data ID
PubChem 19744506 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.145981  LogD (pH = 7.4) 1.1460943 
Log P 1.1460958  Molar Refractivity 42.1252 cm3
Polarizability 15.806631 Å3 Polar Surface Area 56.26 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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