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82140-55-4 molecular structure
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methyl 2-(2,6-dichloropyridine-4-carbonyl)-3-(methylamino)but-2-enoate

ChemBase ID: 86461
Molecular Formular: C12H12Cl2N2O3
Molecular Mass: 303.14128
Monoisotopic Mass: 302.02249761
SMILES and InChIs

SMILES:
n1c(cc(cc1Cl)C(=O)/C(=C(/NC)\C)/C(=O)OC)Cl
Canonical SMILES:
CN/C(=C(/C(=O)c1cc(Cl)nc(c1)Cl)\C(=O)OC)/C
InChI:
InChI=1S/C12H12Cl2N2O3/c1-6(15-2)10(12(18)19-3)11(17)7-4-8(13)16-9(14)5-7/h4-5,15H,1-3H3
InChIKey:
AJWPKTOIGOKRIA-UHFFFAOYSA-N

Cite this record

CBID:86461 http://www.chembase.cn/molecule-86461.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-(2,6-dichloropyridine-4-carbonyl)-3-(methylamino)but-2-enoate
IUPAC Traditional name
methyl 2-(2,6-dichloropyridine-4-carbonyl)-3-(methylamino)but-2-enoate
Synonyms
methyl 2-[(2,6-dichloro-4-pyridyl)carbonyl]-3-(methylamino)but-2-enoate
CAS Number
82140-55-4
MDL Number
MFCD00177420
PubChem SID
162073577
PubChem CID
2798974

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR29586 external link Add to cart Please log in.
Data Source Data ID
PubChem 2798974 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polar Surface Area 68.29 Å2 Rotatable Bonds
Lipinski's Rule of Five true  H Acceptors
H Donor LogD (pH = 5.5) 1.9616584 
LogD (pH = 7.4) 1.9617532  Log P 1.9617544 
Molar Refractivity 75.7561 cm3 Polarizability 28.040545 Å3

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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