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57943-60-9 molecular structure
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methyl 4-hydroxybenzene-1-carboximidate hydrochloride

ChemBase ID: 103401
Molecular Formular: C8H10ClNO2
Molecular Mass: 187.6235
Monoisotopic Mass: 187.04000625
SMILES and InChIs

SMILES:
Cl.COC(=N)c1ccc(O)cc1
Canonical SMILES:
COC(=N)c1ccc(cc1)O.Cl
InChI:
InChI=1S/C8H9NO2.ClH/c1-11-8(9)6-2-4-7(10)5-3-6;/h2-5,9-10H,1H3;1H
InChIKey:
LUGNZZHPWPZWQF-UHFFFAOYSA-N

Cite this record

CBID:103401 http://www.chembase.cn/molecule-103401.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-hydroxybenzene-1-carboximidate hydrochloride
IUPAC Traditional name
methyl 4-hydroxybenzenecarboximidate hydrochloride
Synonyms
Wood's reagent
Methyl 4-hydroxybenzimidate hydrochloride
METHYL p-HYDROXY-BENZIMIDATE
MHBI
Methyl 4-hydroxybenzimidate hydrochloride
4-羟基苯甲亚胺酸甲酯 盐酸盐
CAS Number
57943-60-9
MDL Number
MFCD00043248
Beilstein Number
5622546
PubChem SID
162090902
24878872
PubChem CID
13616646

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13616646 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.014371  H Acceptors
H Donor LogD (pH = 5.5) 0.57811785 
LogD (pH = 7.4) 1.58548  Log P 1.6527523 
Molar Refractivity 52.8051 cm3 Polarizability 16.016508 Å3
Polar Surface Area 53.31 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
174-180 °C (dec.) expand Show data source
Storage Condition
0°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
-20°C expand Show data source
2-8°C expand Show data source
Purity
≥98.0% (AT) expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C8H9NO2 · HCl expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02151654 external link
Hydrochloride
Crystalline
Easily iodinated imidoester for tagging proteins in presence of sulfhydryl reagents.
Used to label ribosomal proteins lacking tyrosine and histidine residues.
Sigma Aldrich - 54605 external link
Other Notes
Water-soluble reagent for the modification of proteins with specificity for ε-amino groups of lysyl residues.; Proteins which lack tyrosine and histidine residues can thus be labeled with 125 iodine1,2

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Wood, F.T., et al., Anal. Biochem., 69: 399 (1975).
  • • Lambert, M.M., et al., Anal. Biochem., 103: 101 (1980).
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PATENTS

PATENTS

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INTERNET

INTERNET

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