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4-methoxy(1,2,3,4,5,6-13C6)benzoic acid
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ChemBase ID:
135691
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Molecular Formular:
C8H8O3
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Molecular Mass:
158.10324903
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Monoisotopic Mass:
158.06747314
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SMILES and InChIs
SMILES:
CO[13c]1[13cH][13cH][13c]([13cH][13cH]1)C(=O)O
Canonical SMILES:
CO[13c]1[13cH][13cH][13c]([13cH][13cH]1)C(=O)O
InChI:
InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)/i2+1,3+1,4+1,5+1,6+1,7+1
InChIKey:
ZEYHEAKUIGZSGI-WBJZHHNVSA-N
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Cite this record
CBID:135691 http://www.chembase.cn/molecule-135691.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-methoxy(1,2,3,4,5,6-13C6)benzoic acid
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IUPAC Traditional name
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4-methoxy(1,2,3,4,5,6-13C6)benzoic acid
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Synonyms
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4-Methoxybenzoic acid-(phenyl-13C6)
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4-Methoxybenzoic acid-phenyl-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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4.3666883
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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0.3107569
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LogD (pH = 7.4)
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-1.4402987
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Log P
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1.4731574
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Molar Refractivity
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39.7774 cm3
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Polarizability
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15.193499 Å3
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Polar Surface Area
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46.53 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
678295
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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