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1503-04-4 molecular structure
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methyl 3-amino-6-chloro-5-hydroxypyrazine-2-carboxylate

ChemBase ID: 815692
Molecular Formular: C6H6ClN3O3
Molecular Mass: 203.58314
Monoisotopic Mass: 203.00976875
SMILES and InChIs

SMILES:
c1(c(nc(c(n1)O)Cl)C(=O)OC)N
Canonical SMILES:
COC(=O)c1nc(Cl)c(nc1N)O
InChI:
InChI=1S/C6H6ClN3O3/c1-13-6(12)2-4(8)10-5(11)3(7)9-2/h1H3,(H3,8,10,11)
InChIKey:
XGISSQPLCGFZQW-UHFFFAOYSA-N

Cite this record

CBID:815692 http://www.chembase.cn/molecule-815692.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-amino-6-chloro-5-hydroxypyrazine-2-carboxylate
IUPAC Traditional name
methyl 3-amino-6-chloro-5-hydroxypyrazine-2-carboxylate
Synonyms
methyl 3-amino-6-chloro-5-hydroxypyrazine-2-carboxylate
CAS Number
1503-04-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O38075 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O38075 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.834219  H Acceptors
H Donor LogD (pH = 5.5) 1.2576761 
LogD (pH = 7.4) 1.2424462  Log P 1.2578739 
Molar Refractivity 46.5719 cm3 Polarizability 16.941381 Å3
Polar Surface Area 98.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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