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14703-68-5 molecular structure
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(2,3-dihydroxypropoxy)phosphonic acid; cyclohexanamine

ChemBase ID: 169730
Molecular Formular: C9H22NO6P
Molecular Mass: 271.247841
Monoisotopic Mass: 271.11847406
SMILES and InChIs

SMILES:
OCC(COP(=O)(O)O)O.C1CCCC(C1)N
Canonical SMILES:
NC1CCCCC1.OCC(COP(=O)(O)O)O
InChI:
InChI=1S/C6H13N.C3H9O6P/c7-6-4-2-1-3-5-6;4-1-3(5)2-9-10(6,7)8/h6H,1-5,7H2;3-5H,1-2H2,(H2,6,7,8)
InChIKey:
KRPIJKAIDSXSIO-UHFFFAOYSA-N

Cite this record

CBID:169730 http://www.chembase.cn/molecule-169730.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2,3-dihydroxypropoxy)phosphonic acid; cyclohexanamine
IUPAC Traditional name
cyclohexylamine α-glycerophosphate
Synonyms
1,2,3-Propanetriol 1-(Dihydrogen Phosphate) Cyclohexanamine
Sα-Glycerophosphate Cyclohexylamine Salt
Glycerol 3-Phosphate Dicyclohexylammonium Salt
α-Glycerophosphoric Acid Dicyclohexylammonium Salt
CAS Number
14703-68-5
PubChem SID
162263862
PubChem CID
71317128

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC G598750 external link Add to cart
PubChem 71317128 external link
Data Source Data ID Price
TRC
G598750 external link Add to cart Please log in.
Data Source Data ID
PubChem 71317128 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.5077547  H Acceptors
H Donor LogD (pH = 5.5) -4.366909 
LogD (pH = 7.4) -5.247459  Log P -1.9625801 
Molar Refractivity 31.389 cm3 Polarizability 12.865609 Å3
Polar Surface Area 107.22 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

TRC TRC
Toronto Research Chemicals - G598750 external link
Glycerol 3-phosphate is produced from Glycerol, the triose sugar backbone of triglycerides and glycerophospholipids, by the enzyme glycerol kinase. Glycerol 3-phosphate shuttle is used to rapidly regenerate NAD+ in brain and skeletal muscle cells of mamma

REFERENCES

REFERENCES

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  • • Kalhan, C., et al.: Clin. Perinatol., 27, 23 (2000)
  • • Conlon, C., et al.: Anal. Biochem., 311, 191 (2000)
  • • Rigo, J., et al.: J. Pediatr., 149, S80 (2000)
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PATENTS

PATENTS

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INTERNET

INTERNET

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