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2,4-dioxo-1,2,3,4-tetrahydroquinazoline-5-carboxylic acid
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ChemBase ID:
51509
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Molecular Formular:
C9H6N2O4
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Molecular Mass:
206.15494
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Monoisotopic Mass:
206.03275668
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SMILES and InChIs
SMILES:
c1(=O)[nH]c(=O)[nH]c2c1c(C(=O)O)ccc2
Canonical SMILES:
O=c1[nH]c(=O)c2c([nH]1)cccc2C(=O)O
InChI:
InChI=1S/C9H6N2O4/c12-7-6-4(8(13)14)2-1-3-5(6)10-9(15)11-7/h1-3H,(H,13,14)(H2,10,11,12,15)
InChIKey:
AGHPRNIZXNTHNO-UHFFFAOYSA-N
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Cite this record
CBID:51509 http://www.chembase.cn/molecule-51509.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2,4-dioxo-1,2,3,4-tetrahydroquinazoline-5-carboxylic acid
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IUPAC Traditional name
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2,4-dioxo-1,3-dihydroquinazoline-5-carboxylic acid
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Synonyms
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2,4-Dioxo-1,2,3,4-tetrahydro-5-quinazolinecarboxylic acid
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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3.4940622
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H Acceptors
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4
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H Donor
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3
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LogD (pH = 5.5)
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-0.9428846
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LogD (pH = 7.4)
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-2.325247
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Log P
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1.0545305
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Molar Refractivity
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51.0323 cm3
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Polarizability
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17.98406 Å3
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Polar Surface Area
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95.5 Å2
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Rotatable Bonds
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1
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Lipinski's Rule of Five
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true
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PATENTS
PATENTS
PubChem Patent
Google Patent