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3505-38-2 molecular structure
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(2E)-but-2-enedioic acid; {2-[(4-chlorophenyl)(pyridin-2-yl)methoxy]ethyl}dimethylamine

ChemBase ID: 110377
Molecular Formular: C20H23ClN2O5
Molecular Mass: 406.86002
Monoisotopic Mass: 406.12954953
SMILES and InChIs

SMILES:
OC(=O)/C=C/C(=O)O.CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1
Canonical SMILES:
OC(=O)/C=C/C(=O)O.CN(CCOC(c1ccccn1)c1ccc(cc1)Cl)C
InChI:
InChI=1S/C16H19ClN2O.C4H4O4/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-10,16H,11-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKey:
GVNWHCVWDRNXAZ-UHFFFAOYSA-N

Cite this record

CBID:110377 http://www.chembase.cn/molecule-110377.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-but-2-enedioic acid; {2-[(4-chlorophenyl)(pyridin-2-yl)methoxy]ethyl}dimethylamine
but-2-enedioic acid; {2-[(4-chlorophenyl)(pyridin-2-yl)methoxy]ethyl}dimethylamine
IUPAC Traditional name
carbinoxamine; fumaric acid
butenedioic acid; carbinoxamine
Synonyms
but-2-enedioic acid; {2-[(4-chlorophenyl)(pyridin-2-yl)methoxy]ethyl}dimethylamine
CARBINOXAMINE MALEATE
CAS Number
3505-38-2
MDL Number
MFCD00050923
PubChem SID
162095950
PubChem CID
6506779

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6506779 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.14102614  LogD (pH = 7.4) 1.7942975 
Log P 3.2719407  Molar Refractivity 82.1278 cm3
Polarizability 32.299973 Å3 Polar Surface Area 25.36 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
119 - 121°C expand Show data source
Hydrophobicity(logP)
0.0 expand Show data source
MSDS Link
Download expand Show data source
Purity
95% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05214766 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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