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131179-95-8 molecular structure
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2-(4-{[(3,5-dimethylphenyl)carbamoyl]methyl}phenoxy)-2-methylpropanoic acid

ChemBase ID: 6098
Molecular Formular: C20H23NO4
Molecular Mass: 341.40092
Monoisotopic Mass: 341.16270822
SMILES and InChIs

SMILES:
C(=O)(O)C(C)(C)Oc1ccc(cc1)CC(=O)Nc1cc(cc(c1)C)C
Canonical SMILES:
O=C(Nc1cc(C)cc(c1)C)Cc1ccc(cc1)OC(C(=O)O)(C)C
InChI:
InChI=1S/C20H23NO4/c1-13-9-14(2)11-16(10-13)21-18(22)12-15-5-7-17(8-6-15)25-20(3,4)19(23)24/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24)
InChIKey:
BNFRJXLZYUTIII-UHFFFAOYSA-N

Cite this record

CBID:6098 http://www.chembase.cn/molecule-6098.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-{[(3,5-dimethylphenyl)carbamoyl]methyl}phenoxy)-2-methylpropanoic acid
IUPAC Traditional name
efaproxiral
Synonyms
2-[4-[2-[(3,5-Dimethylphenyl)amino]-2-oxoethyl]phenoxy]-2-methylpropanoic Acid
RSR 13
Efaproxiral
2-{4-[(3,5-DIMETHYLANILINO)-CARBONYL-METHYL]-PHENOXY}-2-METHYLPROPIONIC ACID
CAS Number
131179-95-8
PubChem SID
99444957
160969523
PubChem CID
122335

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
TRC
E415000 external link Add to cart Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 3.561702  H Acceptors
H Donor LogD (pH = 5.5) 2.4616983 
LogD (pH = 7.4) 1.0379568  Log P 4.393981 
Molar Refractivity 97.4803 cm3 Polarizability 36.88254 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 3.12  LOG S -5.1 
Solubility (Water) 2.70e-03 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
Off-White to Tan Solid expand Show data source
Melting Point
48-50°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

DrugBank DrugBank TRC TRC
DrugBank - DB08486 external link
Drug information: experimental
Toronto Research Chemicals - E415000 external link
Allosteric modifier of hemoglobin (HB). Binds in the central water cavity of the Hb molecule causing a conformational change such that bound oxygen is released more readily. Antineoplastic adjunct (radiosensitizer).

REFERENCES

REFERENCES

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  • • Abraham, D.J., et al.: Biochemistry, 31, 9141 (1992)
  • • Pagel, P.S., et al.: J. Pharmacol. Exp. Ther., 285, 1 (1992)
  • • Kleinberg, L., et al.: J. Clin. Oncol., 17, 2593 (1992)
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PATENTS

PATENTS

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INTERNET

INTERNET

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