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6000-41-5 molecular structure
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dihydrate {[(2R)-2,3-dihydroxypropanoyl]oxy}calcio (2R)-2,3-dihydroxypropanoate

ChemBase ID: 150230
Molecular Formular: C6H14CaO10
Molecular Mass: 286.24736
Monoisotopic Mass: 286.02128763
SMILES and InChIs

SMILES:
C([C@H](C(=O)O[Ca]OC(=O)[C@@H](CO)O)O)O.O.O
Canonical SMILES:
OC[C@H](C(=O)O[Ca]OC(=O)[C@@H](CO)O)O.O.O
InChI:
InChI=1S/2C3H6O4.Ca.2H2O/c2*4-1-2(5)3(6)7;;;/h2*2,4-5H,1H2,(H,6,7);;2*1H2/q;;+2;;/p-2/t2*2-;;;/m11.../s1
InChIKey:
OKEVQKKVYQHNFW-AKYROZSLSA-L

Cite this record

CBID:150230 http://www.chembase.cn/molecule-150230.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
dihydrate {[(2R)-2,3-dihydroxypropanoyl]oxy}calcio (2R)-2,3-dihydroxypropanoate
IUPAC Traditional name
dihydrate {[(2R)-2,3-dihydroxypropanoyl]oxy}calcio (2R)-2,3-dihydroxypropanoate
Synonyms
(R)-2,3-Dihydroxypropanoic acid calcium salt dihydrate
D-Glyceric acid calcium salt dihydrate
(R)-2,3-二羟基丙酸 钙盐 二水合物
D-甘油酸 钙盐 二水合物
CAS Number
6000-41-5
MDL Number
MFCD00150897
Beilstein Number
6119062
PubChem SID
162244391
24862760
PubChem CID
16212359

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
367494 external link Add to cart Please log in.
Data Source Data ID
PubChem 16212359 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.692984  H Acceptors
H Donor LogD (pH = 5.5) -3.4208002 
LogD (pH = 7.4) -3.4208221  Log P -3.4208 
Molar Refractivity 38.9118 cm3 Polarizability 19.051191 Å3
Polar Surface Area 133.52 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
134 °C (dec.)(lit.) expand Show data source
Optical Rotation
[α]20/D +13°, c = 5 in H2O expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
99% expand Show data source
Linear Formula
[HOCH2CH(OH)CO2]2Ca·2H2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 367494 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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