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2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetic acid
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ChemBase ID:
308719
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Molecular Formular:
C7H8N2O4
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Molecular Mass:
184.14942
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Monoisotopic Mass:
184.04840675
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SMILES and InChIs
SMILES:
n1(c(=O)c(c[nH]c1=O)CC(=O)O)C
Canonical SMILES:
OC(=O)Cc1c[nH]c(=O)n(c1=O)C
InChI:
InChI=1S/C7H8N2O4/c1-9-6(12)4(2-5(10)11)3-8-7(9)13/h3H,2H2,1H3,(H,8,13)(H,10,11)
InChIKey:
FJJMZDGDHVHOAT-UHFFFAOYSA-N
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Cite this record
CBID:308719 http://www.chembase.cn/molecule-308719.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetic acid
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IUPAC Traditional name
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(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)acetic acid
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Synonyms
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(3-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)acetic acid
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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-2.7008383
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LogD (pH = 7.4)
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-4.3164315
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Log P
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-1.1117375
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Molar Refractivity
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41.4895 cm3
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Polarizability
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15.808021 Å3
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Polar Surface Area
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86.71 Å2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent