Home > Compound List > Compound details
86-22-6 molecular structure
click picture or here to close

(2Z)-but-2-enedioic acid; [(3S)-3-(4-bromophenyl)-3-(pyridin-2-yl)propyl]dimethylamine

ChemBase ID: 179689
Molecular Formular: C20H23BrN2O4
Molecular Mass: 435.31162
Monoisotopic Mass: 434.08411923
SMILES and InChIs

SMILES:
C(=O)(/C=C\C(=O)O)O.[C@H](CCN(C)C)(c1ccc(cc1)Br)c1ncccc1
Canonical SMILES:
CN(CC[C@H](c1ccccn1)c1ccc(cc1)Br)C.OC(=O)/C=C\C(=O)O
InChI:
InChI=1S/C16H19BrN2.C4H4O4/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-9,11,15H,10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKey:
SRGKFVAASLQVBO-BTJKTKAUSA-N

Cite this record

CBID:179689 http://www.chembase.cn/molecule-179689.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2Z)-but-2-enedioic acid; [(3S)-3-(4-bromophenyl)-3-(pyridin-2-yl)propyl]dimethylamine
IUPAC Traditional name
(2Z)-but-2-enedioic acid; [(3S)-3-(4-bromophenyl)-3-(pyridin-2-yl)propyl]dimethylamine
Synonyms
Dexbrompheniramine maleate
Halin
Disomer
Brompheniramine Maleate
CAS Number
86-22-6
PubChem SID
164235599
PubChem CID
6433334

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
InterBioScreen
Bio-0009 external link Add to cart Please log in.
Data Source Data ID
PubChem 6433334 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 5.5) 0.36835155  LogD (pH = 7.4) 1.683695 
Log P 3.7496588  Molar Refractivity 83.6683 cm3
Polarizability 32.339294 Å3 Polar Surface Area 16.13 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Mechanism of Action
Histamine H1 receptor antagonist expand Show data source
Salt Data
Maleate expand Show data source
Application(s)
Antihistamine drug expand Show data source
Has antidepressant properties expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Saijo, S., Yakugaku Zasshi, 1952, 72, 1529; CA, 47, 8080i, (synth)
  • • Bruce, R.B. et al., J. Med. Chem., 1968, 11, 1031, (synth, tlc, metab)
  • • Shafi'ee, A. et al., J. Med. Chem., 1969, 12, 266, (abs config)
  • • James, M.N.G. et al., J. Med. Chem., 1971, 14, 670, (cryst struct)
  • • Fricke, F.L., J. Assoc. Off. Anal. Chem., 1972, 55, 1162, (glc)
  • • Berkoff, C.E. et al., Synth. Commun., 1980, 10, 939, (synth)
  • • Negwer, M., Organic-Chemical Drugs and their Synonyms, 6th edn., Akademie-Verlag, 1987, 4002
  • • Martindale, The Extra Pharmacopoeia, 30th edn., Pharmaceutical Press, 1993, 932
  • • Parvez, M. et al., Acta Cryst. C, 1996, 52, 901, (cryst struct, abs config)
  • • Lewis, R.J., Sax's Dangerous Properties of Industrial Materials, 8th edn., Van Nostrand Reinhold, 1992, BNE750; DNW759; DXG100
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle