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83623-61-4 molecular structure
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2-[hydroxy(4-phenylbutyl)phosphoryl]acetic acid

ChemBase ID: 176526
Molecular Formular: C12H17O4P
Molecular Mass: 256.234741
Monoisotopic Mass: 256.08644565
SMILES and InChIs

SMILES:
c1cccc(c1)CCCCP(=O)(CC(=O)O)O
Canonical SMILES:
OC(=O)CP(=O)(CCCCc1ccccc1)O
InChI:
InChI=1S/C12H17O4P/c13-12(14)10-17(15,16)9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,13,14)(H,15,16)
InChIKey:
WRXLMKMDSUIHDK-UHFFFAOYSA-N

Cite this record

CBID:176526 http://www.chembase.cn/molecule-176526.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[hydroxy(4-phenylbutyl)phosphoryl]acetic acid
IUPAC Traditional name
[hydroxy(4-phenylbutyl)phosphoryl]acetic acid
Synonyms
[Hydroxy(4-phenylbutyl)phosphinyl]acetic Acid
4-Phenybutyl 2-Carboxyethylphosphinic Acid (Fosinopril Impurity)
CAS Number
83623-61-4
PubChem SID
164232436
PubChem CID
13102401

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC P319575 external link Add to cart
PubChem 13102401 external link
Data Source Data ID Price
TRC
P319575 external link Add to cart Please log in.
Data Source Data ID
PubChem 13102401 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.7329241  H Acceptors
H Donor LogD (pH = 5.5) -1.6311109 
LogD (pH = 7.4) -3.4388494  Log P 1.4869 
Molar Refractivity 65.4211 cm3 Polarizability 25.58319 Å3
Polar Surface Area 74.6 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 - P319575 external link
Fosinopril (F727800) impurity.

REFERENCES

REFERENCES

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  • • Krapcho, J., et al.: J. Med. Chem., 31, 1148 (1988)
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PATENTS

PATENTS

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INTERNET

INTERNET

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