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2,6-dihydroxy(2,3,4,5,6-13C5)pyridine-4-carboxylic acid
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ChemBase ID:
136256
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Molecular Formular:
C6H5NO4
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Molecular Mass:
161.06412903
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Monoisotopic Mass:
161.04198667
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SMILES and InChIs
SMILES:
[13cH]1[13c]([13cH][13c](n[13c]1O)O)[13C](=O)O
Canonical SMILES:
O[13c]1n[13c](O)[13cH][13c]([13cH]1)[13C](=O)O
InChI:
InChI=1S/C6H5NO4/c8-4-1-3(6(10)11)2-5(9)7-4/h1-2H,(H,10,11)(H2,7,8,9)/i1+1,2+1,3+1,4+1,5+1,6+1
InChIKey:
CSGQJHQYWJLPKY-IDEBNGHGSA-N
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Cite this record
CBID:136256 http://www.chembase.cn/molecule-136256.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2,6-dihydroxy(2,3,4,5,6-13C5)pyridine-4-carboxylic acid
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IUPAC Traditional name
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2,6-dihydroxy(2,3,4,5,6-13C5)pyridine-4-carboxylic acid
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Synonyms
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2,6-Dihydroxyisonicotinic acid-13C6
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2,6-Dihydroxypyridine-4-carboxylic acid-13C6
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Citrazinic acid-13C6
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2,6-二羟基吡啶-4-羧酸-13C6
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2,6-二羟基异烟酸-13C6
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柠嗪酸-13C6
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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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3.5422451
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H Acceptors
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5
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H Donor
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3
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LogD (pH = 5.5)
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-0.95608693
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LogD (pH = 7.4)
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-2.367475
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Log P
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0.9949407
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Molar Refractivity
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35.7461 cm3
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Polarizability
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13.1614685 Å3
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Polar Surface Area
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90.65 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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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
720119
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Packaging This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service. |
PATENTS
PATENTS
PubChem Patent
Google Patent