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4378-43-2 molecular structure
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4-phosphonobutanoic acid

ChemBase ID: 75002
Molecular Formular: C4H9O5P
Molecular Mass: 168.085021
Monoisotopic Mass: 168.01876002
SMILES and InChIs

SMILES:
P(=O)(O)(O)CCCC(=O)O
Canonical SMILES:
OC(=O)CCCP(=O)(O)O
InChI:
InChI=1S/C4H9O5P/c5-4(6)2-1-3-10(7,8)9/h1-3H2,(H,5,6)(H2,7,8,9)
InChIKey:
UYRFPODVSLYSCO-UHFFFAOYSA-N

Cite this record

CBID:75002 http://www.chembase.cn/molecule-75002.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-phosphonobutanoic acid
IUPAC Traditional name
butanoic acid, 4-phosphono-
Synonyms
4-Phosphonobutanoic acid
CAS Number
4378-43-2
MDL Number
MFCD00041414
PubChem SID
162039920
PubChem CID
2773805

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
OR10791 external link Add to cart Please log in.
Data Source Data ID
PubChem 2773805 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.809042  H Acceptors
H Donor LogD (pH = 5.5) -4.5114894 
LogD (pH = 7.4) -6.3442335  Log P -1.188939 
Molar Refractivity 32.8408 cm3 Polarizability 13.164197 Å3
Polar Surface Area 94.83 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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