CAS 775545-30-7 6-(Hydroxymethyl)pyridine-3-carboxylic acid (HCID 14722130)

Substructure search Find similar structures

Basic information

CAS: 775545-30-7
Standard SMILES: O=C(O)c1ccc(CO)nc1
InChIKey: HJDYJONTIWRYOB-UHFFFAOYSA-N
Molecular formula: C7H7NO3
Average molar mass: 153.14 g/mol
Monoisotopic mass: 153.04259308

Names & identifiers

Preferred name: 6-(Hydroxymethyl)pyridine-3-carboxylic acid
IUPAC: 6-(hydroxymethyl)pyridine-3-carboxylic acid
English name: 3-Pyridinecarboxylic acid, 6-(hydroxymethyl)- (9CI)
Molecular formula: C7H7NO3
Molecular weight: 153.14

Names & synonyms

775545-30-76-(HYDROXYMETHYL)PYRIDINE-3-CARBOXYLIC ACIDDTXSID00563367RefChem:306848DTXCID10514143961-563-46-(Hydroxymethyl)nicotinic acidMFCD119774306-(hydroxymethyl)-3-pyridinecarboxylic acid3-Pyridinecarboxylic acid, 6-(hydroxymethyl)-6-Hydroxymethylpyridine-3-carboxylic acidSCHEMBL150492

Show more names

3-Pyridinecarboxylic acid, 6-(hydroxymethyl)- (9CI)6-(hydroxymethyl)pyridine-3-carboxylic acid - [H87409]

6-(Hydroxymethyl)nicotinicacid6-Hydroxymethyl-nicotinic acidHJDYJONTIWRYOB-UHFFFAOYSA-NAGB54530AKOS016011959CS-W006873PB43455SY113240

Database identifiers

CAS: 775545-30-7
PubChem CID: 14722130
DTXSID: DTXSID00563367
EC Number: 961-563-4

Properties

Computed structural properties

XLogP: -0.5
Topological polar surface area: 70.4 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 149

Physicochemical properties

Boiling point: 369.6 · 369.6±32.0 °C(Predicted)
Density: 1.404 · 1.404±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 2.16 · 2.16±0.10(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): 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 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.