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131666-72-3 molecular structure
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ethyl 2-[3-(carbamothioylmethyl)-4-oxo-3,4-dihydrophthalazin-1-yl]acetate

ChemBase ID: 82814
Molecular Formular: C14H15N3O3S
Molecular Mass: 305.3522
Monoisotopic Mass: 305.08341236
SMILES and InChIs

SMILES:
n1(nc(c2ccccc2c1=O)CC(=O)OCC)CC(=S)N
Canonical SMILES:
CCOC(=O)Cc1nn(CC(=S)N)c(=O)c2c1cccc2
InChI:
InChI=1S/C14H15N3O3S/c1-2-20-13(18)7-11-9-5-3-4-6-10(9)14(19)17(16-11)8-12(15)21/h3-6H,2,7-8H2,1H3,(H2,15,21)
InChIKey:
FHODRMLVKJJVJO-UHFFFAOYSA-N

Cite this record

CBID:82814 http://www.chembase.cn/molecule-82814.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-[3-(carbamothioylmethyl)-4-oxo-3,4-dihydrophthalazin-1-yl]acetate
IUPAC Traditional name
ethyl 2-[3-(carbamothioylmethyl)-4-oxophthalazin-1-yl]acetate
Synonyms
ethyl 2-[3-(2-amino-2-thioxoethyl)-4-oxo-3,4-dihydrophthalazin-1-yl]acetate
CAS Number
131666-72-3
MDL Number
MFCD00174271
PubChem SID
162069933
PubChem CID
2779137

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2779137 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.568974  H Acceptors
H Donor LogD (pH = 5.5) 1.0104201 
LogD (pH = 7.4) 1.0104468  Log P 1.0145509 
Molar Refractivity 82.6525 cm3 Polarizability 31.390059 Å3
Polar Surface Area 84.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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