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14277-97-5 molecular structure
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4-(6-carboxy-6-methylhexa-2,4-dien-2-yl)-3-(carboxymethyl)pyrrolidine-2-carboxylic acid

ChemBase ID: 104956
Molecular Formular: C15H21NO6
Molecular Mass: 311.33034
Monoisotopic Mass: 311.1368874
SMILES and InChIs

SMILES:
CC(/C=C/C=C(\C)/C1CNC(C1CC(=O)O)C(=O)O)C(=O)O
Canonical SMILES:
OC(=O)CC1C(CNC1C(=O)O)/C(=C/C=C/C(C(=O)O)C)/C
InChI:
InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)
InChIKey:
VZFRNCSOCOPNDB-UHFFFAOYSA-N

Cite this record

CBID:104956 http://www.chembase.cn/molecule-104956.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(6-carboxy-6-methylhexa-2,4-dien-2-yl)-3-(carboxymethyl)pyrrolidine-2-carboxylic acid
IUPAC Traditional name
4-(6-carboxy-6-methylhexa-2,4-dien-2-yl)-3-(carboxymethyl)pyrrolidine-2-carboxylic acid
Synonyms
DOMOIC ACID
CAS Number
14277-97-5
PubChem SID
162093303
PubChem CID
5792610

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02157890 external link Add to cart Please log in.
Data Source Data ID
PubChem 5792610 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.6822767  H Acceptors
H Donor LogD (pH = 5.5) -3.7643077 
LogD (pH = 7.4) -7.298631  Log P -1.7909644 
Molar Refractivity 79.034 cm3 Polarizability 30.324715 Å3
Polar Surface Area 123.93 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
217°C expand Show data source
Storage Condition
-20°C, Desiccate, Protect from light expand Show data source
RTECS
UX9665100 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 - 02157890 external link
Purity: 95%
Reported to be a potent glutamate agonist.

REFERENCES

REFERENCES

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  • • Briscoe, T.J., et al., British J. Pharmacol., 58: 373 (1976).
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PATENTS

PATENTS

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INTERNET

INTERNET

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