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59-33-6 molecular structure
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N-[2-(dimethylamino)ethyl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine; but-2-enedioic acid

ChemBase ID: 105402
Molecular Formular: C21H27N3O5
Molecular Mass: 401.45618
Monoisotopic Mass: 401.19507098
SMILES and InChIs

SMILES:
COc1ccc(CN(CCN(C)C)c2ncccc2)cc1.OC(=O)/C=C/C(=O)O
Canonical SMILES:
OC(=O)/C=C/C(=O)O.COc1ccc(cc1)CN(c1ccccn1)CCN(C)C
InChI:
InChI=1S/C17H23N3O.C4H4O4/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15;5-3(6)1-2-4(7)8/h4-11H,12-14H2,1-3H3;1-2H,(H,5,6)(H,7,8)
InChIKey:
JXYWFNAQESKDNC-UHFFFAOYSA-N

Cite this record

CBID:105402 http://www.chembase.cn/molecule-105402.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[2-(dimethylamino)ethyl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine; but-2-enedioic acid
(2E)-but-2-enedioic acid; N-[2-(dimethylamino)ethyl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine
IUPAC Traditional name
butenedioic acid; pyrilamine
fumaric acid; mepyramine
Synonyms
Mepyramine maleate
PYRILAMINE MALEATE
N1-(4-Methoxybenzyl)-N2,N2-dimethyl-N1-(pyridin-2-yl)ethane-1,2-diamine fumarate
CAS Number
59-33-6
EC Number
200-422-7
MDL Number
MFCD00069333
PubChem SID
162092501
PubChem CID
6433144

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6433144 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.22558841  LogD (pH = 7.4) 1.6611357 
Log P 3.0435212  Molar Refractivity 87.7381 cm3
Polarizability 33.43011 Å3 Polar Surface Area 28.6 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
95-105°C expand Show data source
Storage Condition
Room Temperature (15-30°C), Protect from light expand Show data source
RTECS
UT1225000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
R:22 expand Show data source
Safety Statements
S:36/37/39 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 - 02190043 external link
Crystalline
H1 Histamine antagonist

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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