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157369-85-2 molecular structure
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(2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid; (2S)-2,6-diaminohexanoic acid

ChemBase ID: 171495
Molecular Formular: C19H32N2O4
Molecular Mass: 352.46838
Monoisotopic Mass: 352.23620751
SMILES and InChIs

SMILES:
c1cc(ccc1CC(C)C)[C@@H](C)C(=O)O.NCCCC[C@H](N)C(=O)O
Canonical SMILES:
CC(Cc1ccc(cc1)[C@H](C(=O)O)C)C.NCCCC[C@@H](C(=O)O)N
InChI:
InChI=1S/C13H18O2.C6H14N2O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;7-4-2-1-3-5(8)6(9)10/h4-7,9-10H,8H2,1-3H3,(H,14,15);5H,1-4,7-8H2,(H,9,10)/t10-;5-/m10/s1
InChIKey:
IHHXIUAEPKVVII-APFIOPMWSA-N

Cite this record

CBID:171495 http://www.chembase.cn/molecule-171495.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid; (2S)-2,6-diaminohexanoic acid
IUPAC Traditional name
(-)-ibuprofen; L-lysine
Synonyms
(αR)-α-Methyl-4-(2-methylpropyl)benzeneacetic Acid L-Lysine
(R)-(-)-Ibuprofen (S)-(+)-Lysinate
CAS Number
157369-85-2
PubChem SID
164227405
PubChem CID
15009332

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC I140020 external link Add to cart
PubChem 15009332 external link
Data Source Data ID Price
TRC
I140020 external link Add to cart Please log in.
Data Source Data ID
PubChem 15009332 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 60.7319 cm3 Polarizability 23.648134 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Water expand Show data source
Apperance
White Solid expand Show data source
Melting Point
185-187°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - I140020 external link
A nonsteroidal anti-inflammatory drug (NSAID). Optically active, selective cyclooxygenase inhibitor (IC50=14.9uM). Inhibits PGH synthase-1 and PGH synthase-2 with comparable potency.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Busson, M., et al.: J. Int. Med Res., 14, 53 (1986)
  • • Meade, E.A., et al.: J. Biol. Chem., 268, 6610 (1986)
  • • Davies, N.M., et al.: Clin. Pharmacokinet., 34, 101 (1986)
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PATENTS

PATENTS

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INTERNET

INTERNET

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