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145525-41-3 molecular structure
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calcium bis((2S)-4-[(3aR,7aS)-octahydro-1H-isoindol-2-yl]-2-benzyl-4-oxobutanoate)

ChemBase ID: 312849
Molecular Formular: C38H48CaN2O6
Molecular Mass: 668.87552
Monoisotopic Mass: 668.31382825
SMILES and InChIs

SMILES:
[Ca+2].[C@@H](C(=O)[O-])(CC(=O)N1C[C@@H]2[C@H](C1)CCCC2)Cc1ccccc1.[C@@H](C(=O)[O-])(CC(=O)N1C[C@@H]2[C@H](C1)CCCC2)Cc1ccccc1
Canonical SMILES:
O=C(N1C[C@@H]2[C@H](C1)CCCC2)C[C@@H](C(=O)[O-])Cc1ccccc1.O=C(N1C[C@@H]2[C@H](C1)CCCC2)C[C@@H](C(=O)[O-])Cc1ccccc1.[Ca+2]
InChI:
InChI=1S/2C19H25NO3.Ca/c2*21-18(20-12-15-8-4-5-9-16(15)13-20)11-17(19(22)23)10-14-6-2-1-3-7-14;/h2*1-3,6-7,15-17H,4-5,8-13H2,(H,22,23);/q;;+2/p-2/t2*15-,16+,17-;/m00./s1
InChIKey:
PMRVFZXOCRHXFE-FMEJWYFOSA-L

Cite this record

CBID:312849 http://www.chembase.cn/molecule-312849.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
calcium bis((2S)-4-[(3aR,7aS)-octahydro-1H-isoindol-2-yl]-2-benzyl-4-oxobutanoate)
IUPAC Traditional name
calcium bis((2S)-4-[(3aR,7aS)-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate)
Synonyms
Mitiglinide calcium
CAS Number
145525-41-3

DATA SOURCES

DATA SOURCES

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Data Source Data ID
Selleck Chemicals S2073 external link Add to cart
Data Source Data ID Price
Selleck Chemicals
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.621888  H Acceptors
H Donor LogD (pH = 5.5) 1.9932951 
LogD (pH = 7.4) 0.21648113  Log P 2.92444 
Molar Refractivity 99.1442 cm3 Polarizability 34.419865 Å3
Polar Surface Area 60.44 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Target
Potassium Channel expand Show data source
Salt Data
Free Base expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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