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31121-93-4 molecular structure
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sodium 2-[4-(2-methylpropyl)phenyl]propanoate

ChemBase ID: 130714
Molecular Formular: C13H17NaO2
Molecular Mass: 228.26265
Monoisotopic Mass: 228.11262407
SMILES and InChIs

SMILES:
CC(C)Cc1ccc(cc1)C(C)C(=O)[O-].[Na+]
Canonical SMILES:
CC(Cc1ccc(cc1)C(C(=O)[O-])C)C.[Na+]
InChI:
InChI=1S/C13H18O2.Na/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;/h4-7,9-10H,8H2,1-3H3,(H,14,15);/q;+1/p-1
InChIKey:
PTTPUWGBPLLBKW-UHFFFAOYSA-M

Cite this record

CBID:130714 http://www.chembase.cn/molecule-130714.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 2-[4-(2-methylpropyl)phenyl]propanoate
IUPAC Traditional name
sodium p-isobutylhydratropate
Synonyms
Ibuprofen sodium salt
α-甲基-4-(2-甲基丙基)苯乙酸
布洛芬 钠盐
CAS Number
31121-93-4
EC Number
250-477-6
MDL Number
MFCD00133414
PubChem SID
162224992
24895953
PubChem CID
5338317

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
I1892 external link Add to cart Please log in.
Data Source Data ID
PubChem 5338317 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.851939  H Acceptors
H Donor LogD (pH = 5.5) 3.1079764 
LogD (pH = 7.4) 1.3373861  Log P 3.8435583 
Molar Refractivity 71.569 cm3 Polarizability 23.541199 Å3
Polar Surface Area 40.13 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
H2O: soluble100 mg/mL, clear to slightly hazy expand Show data source
RTECS
MU6641000 expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98% (GC) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - I1892 external link
Biochem/physiol Actions
环加氧酶 (COX) 抑制剂,对 COX-1 的活性高于对 COX-2 的活性。

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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