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84226-04-0 molecular structure
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N-{[(2S)-1-ethylpyrrolidin-2-yl]methyl}-2-hydroxy-6-methoxybenzamide

ChemBase ID: 131139
Molecular Formular: C15H22N2O3
Molecular Mass: 278.34678
Monoisotopic Mass: 278.16304257
SMILES and InChIs

SMILES:
CCN1CCC[C@H]1CNC(=O)c1c(cccc1OC)O
Canonical SMILES:
CCN1CCC[C@H]1CNC(=O)c1c(O)cccc1OC
InChI:
InChI=1S/C15H22N2O3/c1-3-17-9-5-6-11(17)10-16-15(19)14-12(18)7-4-8-13(14)20-2/h4,7-8,11,18H,3,5-6,9-10H2,1-2H3,(H,16,19)/t11-/m0/s1
InChIKey:
MVWKVVFFVMXULU-NSHDSACASA-N

Cite this record

CBID:131139 http://www.chembase.cn/molecule-131139.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-{[(2S)-1-ethylpyrrolidin-2-yl]methyl}-2-hydroxy-6-methoxybenzamide
IUPAC Traditional name
N-{[(2S)-1-ethylpyrrolidin-2-yl]methyl}-2-hydroxy-6-methoxybenzamide
Synonyms
S(–)-2-Hydroxy-6-methoxy-N-[(1-ethyl-2-pyrrolidinyl)methyl]benzamide
S(-)-BZM
N-[[(2S)-1-Ethyl-2-pyrrolidinyl]methyl]-2-hydroxy-6-methoxybenzamide
(S)-N-[(1-Ethyl-2-pyrrolidinyl)methyl]-2-hydroxy-6-methoxybenzamide
S(-)-BZM
CAS Number
84226-04-0
MDL Number
MFCD00210185
PubChem SID
162225417
PubChem CID
10956830

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10956830 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.9664807  H Acceptors
H Donor LogD (pH = 5.5) -0.73168844 
LogD (pH = 7.4) 0.96498984  Log P 1.3170981 
Molar Refractivity 78.4561 cm3 Polarizability 29.981123 Å3
Polar Surface Area 61.8 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
0.1 M HCl: soluble5.6 mg/mL expand Show data source
DMSO: soluble14.6 mg/mL expand Show data source
ethanol: soluble24 mg/mL expand Show data source
Apperance
pale yellow expand Show data source
Optical Rotation
[α]22/D -78.5°, c = 0.57 in methylene chloride(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - B146 external link
Application
Precursor to radio-iodinated S(–)-IBZM, a D2 dopamine receptor ligand.
Toronto Research Chemicals - B802800 external link
A precursor to radio-iodinated S(–)-IBZM, a D2 dopamine receptor ligand.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Kung, H., et al.: J. Med. Chem., 31, 1039 (1988)
  • • Zea-Ponce, Y., et al.: Nucl. Med. Biol., 26, 661 (1988)
  • • Radau, P., et al.: J. Nucl. Med., 41, 220 (1988)
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PATENTS

PATENTS

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INTERNET

INTERNET

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