CAS 62733-99-7 Methyl 3-Hydroxy-2-pyridinecarboxylate (HCID 819341)

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Basic information

CAS: 62733-99-7
Standard SMILES: COC(=O)c1ncccc1O
InChIKey: MHKKUZDJUGIOBC-UHFFFAOYSA-N
Molecular formula: C7H7NO3
Average molar mass: 153.14 g/mol
Monoisotopic mass: 153.04259308

Names & identifiers

Preferred name: Methyl 3-Hydroxy-2-pyridinecarboxylate
IUPAC: methyl 3-hydroxypyridine-2-carboxylate
English name: 3-Hydroxy-pyridine-2-carboxylic acid methyl ester
Molecular formula: C7H7NO3
Molecular weight: 153.14

Names & synonyms

3-Hydroxy-pyridine-2-carboxylic acid methyl estermethyl 3-hydroxy-2-pyridinecarboxylateRefChem:815496108-865-7820-440-462733-99-7methyl 3-hydroxypicolinatemethyl 3-hydroxypyridine-2-carboxylate3-Hydroxy-2-pyridinecarboxylic acid methyl ester3-Hydroxypyridine-2-carboxylic acid methyl esterMFCD006613113-Hydroxypicolinic acid methyl ester

Show more names

Methyl-3-Hydroxypyridine-2-CarboxlateSPECS AJ-333/250060913-hydroxy-2-pyridinecarboxylicacidmethylester3-Hydroxy-pyrdine-2-carboxylic acid methyl ester3-Hydroxy-pyridin-2-carboxylic acid methyl estermethyl 3-hydroxypyridine-2-carboxylate - [M28681]

AKOS0050844403-hydroxy-pyridine-2carboxylic acid methyl ester2-Pyridinecarboxylic acid, 3-hydroxy-, methyl esterMethyl3-hydroxypicolinateOprea1_685017SCHEMBL108876DTXSID90356068MHKKUZDJUGIOBC-UHFFFAOYSA-N

Database identifiers

CAS: 62733-99-7
PubChem CID: 819341
DTXSID: DTXSID90356068
EC Number: 108-865-7、820-440-4
Nikkaji: J466.050A

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 59.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 149

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Melting point: 75 to · 75.0 to 79.0 °C
Boiling point: 340.6 · 340.6±22.0 °C(Predicted)
Density: 1.287 · 1.287±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
form: powder to crystal
pka: 4.45 · 4.45±0.10(Predicted)
color: White to Orange to Green
InChI: InChI=1S/C7H7NO3/c1-11-7(10)6-5(9)3-2-4-8-6/h2-4,9H,1H3
InChIKey: MHKKUZDJUGIOBC-UHFFFAOYSA-N
SMILES: C1(C(OC)=O)=NC=CC=C1O
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements

Safety & regulation

GHS classification

GHS Classification · 6 items

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

Hazard information

Hazard Classes and Categories · 2 items

Acute Tox. 4 (33.3%)

Eye Irrit. 2 (100%)

Safety data

hs_code: 2933399990
risk_code: 36
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313