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331748-07-3 molecular structure
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calcium bis(3-[(2S)-2,4-dihydroxy-3,3-dimethylbutanamido]propanoate)

ChemBase ID: 295403
Molecular Formular: C18H32CaN2O10
Molecular Mass: 476.53208
Monoisotopic Mass: 476.16828621
SMILES and InChIs

SMILES:
CC(C)(CO)[C@@H](C(=O)NCCC(=O)[O-])O.CC(C)(CO)[C@@H](C(=O)NCCC(=O)[O-])O.[Ca+2]
Canonical SMILES:
OCC([C@@H](C(=O)NCCC(=O)[O-])O)(C)C.OCC([C@@H](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/t2*7-;/m11./s1
InChIKey:
FAPWYRCQGJNNSJ-CTWWJBIBSA-L

Cite this record

CBID:295403 http://www.chembase.cn/molecule-295403.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
calcium bis(3-[(2S)-2,4-dihydroxy-3,3-dimethylbutanamido]propanoate)
IUPAC Traditional name
calcium bis(3-[(2S)-2,4-dihydroxy-3,3-dimethylbutanamido]propanoate)
Synonyms
Calcium D-pantothenate hydrate
D-Pantothenic acid calcium salt hydrate
右旋泛酸钙
CAS Number
331748-07-3
EC Number
205-278-9
MDL Number
MFCD00002766
Beilstein Number
3769272
Merck Index
147015
PubChem SID
180680934
PubChem CID
25021359

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Alfa Aesar
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Data Source Data ID
PubChem 25021359 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.3547416  H Acceptors
H Donor LogD (pH = 5.5) -2.5288656 
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 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
ca 138°C dec. expand Show data source
Optical Rotation
+27 (c=5 in water) expand Show data source
Storage Warning
Hygroscopic expand Show data source
RTECS
RU4375000 expand Show data source
TSCA Listed
expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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