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2-[(1,2,3,4,5,6-13C6)phenyl]acetic acid
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ChemBase ID:
134806
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Molecular Formular:
C8H8O2
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Molecular Mass:
142.10384903
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Monoisotopic Mass:
142.07255852
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SMILES and InChIs
SMILES:
[13cH]1[13cH][13cH][13c]([13cH][13cH]1)CC(=O)O
Canonical SMILES:
OC(=O)C[13c]1[13cH][13cH][13cH][13cH][13cH]1
InChI:
InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)/i1+1,2+1,3+1,4+1,5+1,7+1
InChIKey:
WLJVXDMOQOGPHL-ZXJNGCBISA-N
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Cite this record
CBID:134806 http://www.chembase.cn/molecule-134806.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[(1,2,3,4,5,6-13C6)phenyl]acetic acid
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IUPAC Traditional name
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(1,2,3,4,5,6-13C6)phenylacetic acid
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Synonyms
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Phenyl-13C6-acetic acid
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苯乙酸-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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4.5469437
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H Acceptors
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2
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H Donor
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1
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LogD (pH = 5.5)
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0.6132117
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LogD (pH = 7.4)
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-1.1596477
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Log P
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1.6109941
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Molar Refractivity
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37.3656 cm3
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Polarizability
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14.518331 Å3
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Polar Surface Area
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37.3 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 -
588660
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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