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(1S,2R)-1-phenylcyclopropane-1,2-dicarboxylic acid
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ChemBase ID:
270252
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Molecular Formular:
C11H10O4
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Molecular Mass:
206.1947
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Monoisotopic Mass:
206.0579088
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SMILES and InChIs
SMILES:
[C@@]1([C@@H](C1)C(=O)O)(C(=O)O)c1ccccc1
Canonical SMILES:
OC(=O)[C@]1(C[C@H]1C(=O)O)c1ccccc1
InChI:
InChI=1S/C11H10O4/c12-9(13)8-6-11(8,10(14)15)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,13)(H,14,15)/t8-,11+/m0/s1
InChIKey:
CPBWKVACBJABJR-GZMMTYOYSA-N
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Cite this record
CBID:270252 http://www.chembase.cn/molecule-270252.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,2R)-1-phenylcyclopropane-1,2-dicarboxylic acid
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IUPAC Traditional name
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(1S,2R)-1-phenylcyclopropane-1,2-dicarboxylic acid
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Synonyms
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(1S,2R)-1-phenylcyclopropane-1,2-dicarboxylic acid
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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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4.3665605
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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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0.051711302
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LogD (pH = 7.4)
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-3.2811816
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Log P
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1.4690133
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Molar Refractivity
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50.8788 cm3
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Polarizability
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19.892069 Å3
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Polar Surface Area
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74.6 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Physical Property
Product Information
Bioassay(PubChem)
Hydrophobicity(logP)
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1.437
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Show
data source
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Purity
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95%
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent