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146086-80-8 molecular structure
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[3-(hydroxycarbamoyl)propyl]phosphonic acid

ChemBase ID: 1469
Molecular Formular: C4H10NO5P
Molecular Mass: 183.099661
Monoisotopic Mass: 183.02965906
SMILES and InChIs

SMILES:
ONC(=O)CCCP(=O)(O)O
Canonical SMILES:
ONC(=O)CCCP(=O)(O)O
InChI:
InChI=1S/C4H10NO5P/c6-4(5-7)2-1-3-11(8,9)10/h7H,1-3H2,(H,5,6)(H2,8,9,10)
InChIKey:
AKXSFRVADDCWTF-UHFFFAOYSA-N

Cite this record

CBID:1469 http://www.chembase.cn/molecule-1469.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-(hydroxycarbamoyl)propyl]phosphonic acid
IUPAC Traditional name
3-(hydroxycarbamoyl)propylphosphonic acid
Synonyms
N-Hydroxy-4-Phosphono-Butanamide
CAS Number
146086-80-8
PubChem SID
46504877
160964928
PubChem CID
126892
4469994

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 1.8103299  H Acceptors
H Donor LogD (pH = 5.5) -4.398424 
LogD (pH = 7.4) -4.480134  Log P -2.109232 
Molar Refractivity 36.4276 cm3 Polarizability 14.495712 Å3
Polar Surface Area 106.86 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P -1.07  LOG S -0.67 
Solubility (Water) 4.64e+01 g/l 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

DrugBank DrugBank
DrugBank - DB01695 external link
Drug information: experimental

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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