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310442-40-1 molecular structure
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methyl 4-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

ChemBase ID: 63955
Molecular Formular: C9H8ClN3O2
Molecular Mass: 225.63172
Monoisotopic Mass: 225.03050419
SMILES and InChIs

SMILES:
n1c(c2c(c(cn2nc1)C(=O)OC)C)Cl
Canonical SMILES:
COC(=O)c1cn2c(c1C)c(Cl)ncn2
InChI:
InChI=1S/C9H8ClN3O2/c1-5-6(9(14)15-2)3-13-7(5)8(10)11-4-12-13/h3-4H,1-2H3
InChIKey:
VRETWQDNVUPEIR-UHFFFAOYSA-N

Cite this record

CBID:63955 http://www.chembase.cn/molecule-63955.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
IUPAC Traditional name
methyl 4-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
Synonyms
Methyl 4-chloro-5-methylpyrrolo-[2,1-f][1,2,4]triazine-6-carboxylate
CAS Number
310442-40-1
MDL Number
MFCD10565690
PubChem SID
162029694
PubChem CID
21945969

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
069280 external link Add to cart Please log in.
Data Source Data ID
PubChem 21945969 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1384652  LogD (pH = 7.4) 2.1384652 
Log P 2.1384652  Molar Refractivity 67.7317 cm3
Polarizability 21.286839 Å3 Polar Surface Area 56.49 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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