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1219806-45-7 molecular structure
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[3-(4-chlorophenyl)-3-(pyridin-2-yl)propyl]bis(2H3)methylazanium (2Z)-3-carboxyprop-2-enoate

ChemBase ID: 164695
Molecular Formular: C20H23ClN2O4
Molecular Mass: 390.86062
Monoisotopic Mass: 390.13463491
SMILES and InChIs

SMILES:
n1ccccc1C(c1ccc(cc1)Cl)CC[NH+](C)C.C(=C\C(=O)O)\C(=O)[O-]
Canonical SMILES:
Clc1ccc(cc1)C(c1ccccn1)CC[NH+](C)C.[O-]C(=O)/C=C\C(=O)O
InChI:
InChI=1S/C16H19ClN2.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:
DBAKFASWICGISY-BTJKTKAUSA-N

Cite this record

CBID:164695 http://www.chembase.cn/molecule-164695.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-(4-chlorophenyl)-3-(pyridin-2-yl)propyl]bis(2H3)methylazanium (2Z)-3-carboxyprop-2-enoate
IUPAC Traditional name
[3-(4-chlorophenyl)-3-(pyridin-2-yl)propyl]bis(2H3)methylazanium hydrogen maleate
Synonyms
2-[p-Chloro-α-(2-dimethyl-aminoethyl)benzyl]pyridine-d6 Maleate Salt
1-(p-Chlorophenyl)-1-(2-pyridil)-3-dimethylaminopropane-d6 Maleate Salt
Allergisan-d6
Piriton-d6
Teldrin-d6
Chlorpheniramine-d6 Maleate Salt
CAS Number
1219806-45-7
PubChem SID
162258830
PubChem CID
45038671

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C424303 external link Add to cart
PubChem 45038671 external link
Data Source Data ID Price
TRC
C424303 external link Add to cart Please log in.
Data Source Data ID
PubChem 45038671 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.20455076  LogD (pH = 7.4) 1.5225012 
Log P 3.584951  Molar Refractivity 91.8672 cm3
Polarizability 31.48221 Å3 Polar Surface Area 17.33 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Ethanol expand Show data source
Methanol expand Show data source
Water expand Show data source
Apperance
White Solid expand Show data source
Melting Point
125-127°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Roth, F.E., et al.: J. Pharmacol. Exp. Ther., 124, 347 (1958)
  • • Smith, R.B., et al.: Toxicol. Appl. Pharmacol., 28, 240 (1958)
  • • Eckhart, C.G., et al.: Anal. Profiles Drug Subs., 7, 43 (1978)
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PATENTS

PATENTS

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INTERNET

INTERNET

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