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Ethyl 6-imino-11-methyl-2-oxo-7-(prop-2-en-1-yl)-1,7,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate

HCID 659983
NotesReactions
Basic informationNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
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Basic information

CAS
371923-14-7
Standard SMILES
C=CCn1c(=N)c(C(=O)OCC)cc2c(=O)n3cccc(C)c3nc21
InChIKey
ZUBHQTQLWFLJIY-UHFFFAOYSA-N
Molecular formula
C18H18N4O3
Average molar mass
338.4 g/mol
Monoisotopic mass
338.13789045

Names & identifiers

Preferred name
Ethyl 6-imino-11-methyl-2-oxo-7-(prop-2-en-1-yl)-1,7,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
IUPAC
ethyl 6-imino-11-methyl-2-oxo-7-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
English name
ethyl 1-allyl-2-imino-10-methyl-5-oxo-2,5-dihydro-1H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxylate
Molecular formula
C18H18N4O3
Molecular weight
338.36

Names & synonyms

371923-14-7ETHYL 1-ALLYL-2-IMINO-10-METHYL-5-OXO-1,5-DIHYDRO-2H-DIPYRIDO[1,2-A:2,3-D]PYRIMIDINE-3-CARBOXYLATEethyl 2-imino-10-methyl-5-oxo-1-(prop-2-en-1-yl)-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxylateethyl 6-imino-11-methyl-2-oxo-7-(prop-2-en-1-yl)-1,7,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylateSMR000034669MLS000027698MLS002581283CHEMBL1502888STK794088AKOS000529124NCGC00019117-01NCGC00019117-02
Show more names
2H-Dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxylic acid, 1,5-dihydro-2-imino-10-methyl-5-oxo-1-(2-propen-1-yl)-, ethyl ester
EU-0080915AF-399/41399348SR-01000001060SR-01000001060-2Z57781810ethyl 1-allyl-2-imino-10-methyl-5-oxo-2,5-dihydro-1H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxylate

Database identifiers

CAS
371923-14-7
PubChem CID
659983
ChEMBL
CHEMBL1502888
EC Number
125-575-6

Properties

Computed structural properties

XLogP
1.5
Topological polar surface area
86.1 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
5
Rotatable bonds
5
Heavy atoms
25
Formal charge
0
Complexity
842

Physicochemical properties

Boiling point
457.4 · 457.4±55.0 °C(Predicted)
Density
1.3 · 1.30±0.1 g/cm3(Predicted)
pka
7.26 · 7.26±0.60(Predicted)

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Chemistry & industry

Suppliers3 total

Interbioscreen Ltd.[email protected]
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
OTAVA-BB[email protected]

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Compound notes

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