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51277-00-0 molecular structure
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(2Z)-but-2-enedioic acid; methyl(6-methylhept-5-en-2-yl)amine

ChemBase ID: 171823
Molecular Formular: C13H23NO4
Molecular Mass: 257.32602
Monoisotopic Mass: 257.16270822
SMILES and InChIs

SMILES:
C(CCC=C(C)C)(NC)C.C(=C\C(=O)O)\C(=O)O
Canonical SMILES:
OC(=O)/C=C\C(=O)O.CNC(CCC=C(C)C)C
InChI:
InChI=1S/C9H19N.C4H4O4/c1-8(2)6-5-7-9(3)10-4;5-3(6)1-2-4(7)8/h6,9-10H,5,7H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKey:
RNTSDCLIDWKCPL-BTJKTKAUSA-N

Cite this record

CBID:171823 http://www.chembase.cn/molecule-171823.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2Z)-but-2-enedioic acid; methyl(6-methylhept-5-en-2-yl)amine
IUPAC Traditional name
isometheptene; maleic acid
Synonyms
N,6-Dimethyl-5-hepten-2-amine (2Z)-2-Butenedioate
N,6-Dimethyl-5-hepten-2-amine (Z)-2-Butenedioate
Isometheptene Maleate
CAS Number
51277-00-0
PubChem SID
164227733
PubChem CID
71749572

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC I821325 external link Add to cart
PubChem 71749572 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 71749572 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.9186996  LogD (pH = 7.4) -0.63449925 
Log P 2.3181725  Molar Refractivity 47.5864 cm3
Polarizability 18.653461 Å3 Polar Surface Area 12.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - I821325 external link
Isometheptene Maleate belongs to a group of sympathomimetic amine and shows very little antihypertensive activity. Isometheptene Maleate is used as an antispasmodic drug.

REFERENCES

REFERENCES

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  • • Vidrio, H. et al.: J. Pharmacol. Exp. Therap., 187, 308 (1973)
  • • Taylor, W.G. et al.: Drug Metab. Disp., 5, 564 (1973)
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PATENTS

PATENTS

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INTERNET

INTERNET

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