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305808-23-5 molecular structure
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calcium bis(3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanoate)

ChemBase ID: 109841
Molecular Formular: C18H32CaN2O10
Molecular Mass: 476.53208
Monoisotopic Mass: 476.16828621
SMILES and InChIs

SMILES:
[Ca+2].CC(C)(CO)C(O)C(=O)NCCC(=O)[O-].CC(C)(CO)C(O)C(=O)NCCC(=O)[O-]
Canonical SMILES:
OCC(C(C(=O)NCCC(=O)[O-])O)(C)C.OCC(C(C(=O)NCCC(=O)[O-])O)(C)C.[Ca+2]
InChI:
InChI=1S/2C9H17NO5.Ca/c2*1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;/h2*7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);/q;;+2/p-2
InChIKey:
FAPWYRCQGJNNSJ-UHFFFAOYSA-L

Cite this record

CBID:109841 http://www.chembase.cn/molecule-109841.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
calcium bis(3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanoate)
IUPAC Traditional name
calcium(2+) dipantothenate
calcium dipantothenate
Synonyms
CALCIUM DL-PANTOTHENATE
Calcium 3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanoate
CAS Number
305808-23-5
137-08-6
MDL Number
MFCD00002766
PubChem SID
162095919
PubChem CID
8714

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 8714 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 7.4) -4.2778497  Log P -1.355375 
Molar Refractivity 62.3482 cm3 Polarizability 20.320835 Å3
Polar Surface Area 109.69 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five true  Acid pKa 4.3547416 
H Acceptors H Donor
LogD (pH = 5.5) -2.5288656 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Purity
95+% expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05212766 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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