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21059-46-1 molecular structure
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calcium (2S)-2-aminobutanedioate

ChemBase ID: 108767
Molecular Formular: C4H5CaNO4
Molecular Mass: 171.1648
Monoisotopic Mass: 170.98444863
SMILES and InChIs

SMILES:
[Ca+2].N[C@@H](CC(=O)[O-])C(=O)[O-]
Canonical SMILES:
[O-]C(=O)C[C@@H](C(=O)[O-])N.[Ca+2]
InChI:
InChI=1S/C4H7NO4.Ca/c5-2(4(8)9)1-3(6)7;/h2H,1,5H2,(H,6,7)(H,8,9);/q;+2/p-2/t2-;/m0./s1
InChIKey:
OPSXJNAGCGVGOG-DKWTVANSSA-L

Cite this record

CBID:108767 http://www.chembase.cn/molecule-108767.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
calcium (2S)-2-aminobutanedioate
IUPAC Traditional name
calcium(2+) L-aspartate(2-)
Synonyms
CALCIUM L-ASPARTATE
CAS Number
21059-46-1
PubChem SID
162089223
PubChem CID
30465

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05208647 external link Add to cart Please log in.
Data Source Data ID
PubChem 30465 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.7025436  H Acceptors
H Donor LogD (pH = 5.5) -4.018386 
LogD (pH = 7.4) -5.749634  Log P -3.5037527 
Molar Refractivity 48.2069 cm3 Polarizability 10.658736 Å3
Polar Surface Area 106.28 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05208647 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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