Home > Compound List > Compound details
30766-22-4 molecular structure
click picture or here to close

methyl 5-hydroxypyridine-3-carboxylate

ChemBase ID: 69846
Molecular Formular: C7H7NO3
Molecular Mass: 153.13538
Monoisotopic Mass: 153.04259309
SMILES and InChIs

SMILES:
C(=O)(c1cc(cnc1)O)OC
Canonical SMILES:
COC(=O)c1cncc(c1)O
InChI:
InChI=1S/C7H7NO3/c1-11-7(10)5-2-6(9)4-8-3-5/h2-4,9H,1H3
InChIKey:
KJJSHOHQQHACLE-UHFFFAOYSA-N

Cite this record

CBID:69846 http://www.chembase.cn/molecule-69846.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 5-hydroxypyridine-3-carboxylate
IUPAC Traditional name
methyl 5-hydroxypyridine-3-carboxylate
Synonyms
methyl 5-hydroxypyridine-3-carboxylate
Methyl 5-hydroxynicotinate
Methyl 5-hydroxypyridine-3-carboxylate
Methyl 5-hydroxynicotinate 98%
5-Hydroxy nicotinic acid methyl ester
Methyl 5-hydroxynicotinate
Methyl 5-hydroxy-3-pyridinecarboxylate
5-羟基-3-吡啶羧酸甲酯
甲基5-羟基烟酸酯
5-羟基烟酸甲酯
CAS Number
30766-22-4
MDL Number
MFCD00191521
PubChem SID
162035571
PubChem CID
354317

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.305666  H Acceptors
H Donor LogD (pH = 5.5) 0.45203555 
LogD (pH = 7.4) 0.40569305  Log P 0.45548505 
Molar Refractivity 37.9073 cm3 Polarizability 14.51942 Å3
Polar Surface Area 59.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
192 - 194°C expand Show data source
195-197°C expand Show data source
Hydrophobicity(logP)
1.136 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Corrosive/Keep Cold 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
German water hazard class
3 expand Show data source
Risk Statements
37/38-41 expand Show data source
Safety Statements
26-39 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H315-H318-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥96.5% (HPLC) expand Show data source
95% expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C7H7NO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 689246 external link
Packaging
1 g in poly tube
5 g in poly bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle