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75507-68-5 molecular structure
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(2Z)-but-2-enedioic acid ethyl N-(2-amino-6-{[(4-fluorophenyl)methyl]amino}pyridin-3-yl)carbamate

ChemBase ID: 169288
Molecular Formular: C19H21FN4O6
Molecular Mass: 420.3916432
Monoisotopic Mass: 420.14451263
SMILES and InChIs

SMILES:
c1c(ccc(c1)CNc1ccc(c(n1)N)NC(=O)OCC)F.C(=C\C(=O)O)\C(=O)O
Canonical SMILES:
OC(=O)/C=C\C(=O)O.CCOC(=O)Nc1ccc(nc1N)NCc1ccc(cc1)F
InChI:
InChI=1S/C15H17FN4O2.C4H4O4/c1-2-22-15(21)19-12-7-8-13(20-14(12)17)18-9-10-3-5-11(16)6-4-10;5-3(6)1-2-4(7)8/h3-8H,2,9H2,1H3,(H,19,21)(H3,17,18,20);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKey:
DPYIXBFZUMCMJM-BTJKTKAUSA-N

Cite this record

CBID:169288 http://www.chembase.cn/molecule-169288.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2Z)-but-2-enedioic acid ethyl N-(2-amino-6-{[(4-fluorophenyl)methyl]amino}pyridin-3-yl)carbamate
IUPAC Traditional name
flupirtine; maleic acid
Synonyms
N-[2-Amino-6-[[(4-fluorophenyl)methyl]amino]-3-pyridinyl]carbamic Acid Ethyl Ester (2Z)-2-Butenedioate
2-Amino-6-[(p-fluorobenzyl)amino]-3-pyridinecarbamic Acid Ethyl Ester Maleate
W 2964M
Flupirtine Maleate
CAS Number
75507-68-5
PubChem SID
162263420
PubChem CID
6435335

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC F598510 external link Add to cart
PubChem 6435335 external link
Data Source Data ID Price
TRC
F598510 external link Add to cart Please log in.
Data Source Data ID
PubChem 6435335 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.896986  H Acceptors
H Donor LogD (pH = 5.5) 0.9672019 
LogD (pH = 7.4) 2.319763  Log P 2.669325 
Molar Refractivity 85.4865 cm3 Polarizability 30.264492 Å3
Polar Surface Area 89.27 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
186-188°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - F598510 external link
Analgesic. Substituted pyridine with central analgesic properties.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Vaupel, D., et al.: Eur. J. Pharmacol., 162, 447 (1989)
  • • Nickel, B., et al.: Arzneim.-Forsch., 40, 909 (1989)
  • • Lunemann, J., et al.: J. Immunol., 168, 4881 (2002).
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PATENTS

PATENTS

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INTERNET

INTERNET

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