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90989-93-8 molecular structure
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(2-aminoethoxy)[2,3-bis(acetyloxy)propoxy]phosphinic acid

ChemBase ID: 110492
Molecular Formular: C9H18NO8P
Molecular Mass: 299.214881
Monoisotopic Mass: 299.07700317
SMILES and InChIs

SMILES:
CC(=O)OCC(COP(=O)(O)OCCN)OC(=O)C
Canonical SMILES:
NCCOP(=O)(OCC(OC(=O)C)COC(=O)C)O
InChI:
InChI=1S/C9H18NO8P/c1-7(11)15-5-9(18-8(2)12)6-17-19(13,14)16-4-3-10/h9H,3-6,10H2,1-2H3,(H,13,14)
InChIKey:
CFWRDBDJAOHXSH-UHFFFAOYSA-N

Cite this record

CBID:110492 http://www.chembase.cn/molecule-110492.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-aminoethoxy)[2,3-bis(acetyloxy)propoxy]phosphinic acid
IUPAC Traditional name
2-aminoethoxy(2,3-bis(acetyloxy)propoxy)phosphinic acid
Synonyms
L-α-CEPHALIN
CAS Number
90989-93-8
PubChem SID
162096017
PubChem CID
21668201

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05215249 external link Add to cart Please log in.
Data Source Data ID
PubChem 21668201 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.8688003  H Acceptors
H Donor LogD (pH = 5.5) -2.508982 
LogD (pH = 7.4) -2.5099123  Log P -2.5089417 
Molar Refractivity 62.1241 cm3 Polarizability 25.857662 Å3
Polar Surface Area 134.38 Å2 Rotatable Bonds 11 
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 - 05215249 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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