2-(4-(tert-Butoxycarbonyl)phenyl)-6-methoxypyridine-4-carboxylic acid

HCID 66835489

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Basic information

CAS: 1370448-72-8
Standard SMILES: COc1cc(C(=O)O)cc(-c2ccc(C(=O)OC(C)(C)C)cc2)n1
InChIKey: QSMNPQNQLGVTIP-UHFFFAOYSA-N
Molecular formula: C18H19NO5
Average molar mass: 329.3 g/mol

Names & identifiers

Preferred name: 2-(4-(tert-Butoxycarbonyl)phenyl)-6-methoxypyridine-4-carboxylic acid
IUPAC: 2-methoxy-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-4-carboxylic acid
English name: 2-(4-(tert-butoxycarbonyl)phenyl)-6-methoxyisonicotinicacid
Molecular formula: C18H19NO5
Molecular weight: 329.35

Names & synonyms

1370448-72-82-[4-(tert-butoxycarbonyl)phenyl]-6-methoxypyridine-4-carboxylic acid2-(4-(tert-Butoxycarbonyl)phenyl)-6-methoxypyridine-4-carboxylic acidRefChem:456582842-619-62-(4-(tert-butoxycarbonyl)phenyl)-6-methoxyisonicotinic acid4-Pyridinecarboxylic acid, 2-[4-[(1,1-dimethylethoxy)carbonyl]phenyl]-6-methoxy-SCHEMBL899267QSMNPQNQLGVTIP-UHFFFAOYSA-NDB-163118E713492-methoxy-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-4-carboxylic acid

Show more names

EOS-620822-(4-(tert-butoxycarbonyl)phenyl)-6-methoxyisonicotinicacid

Database identifiers

CAS: 1370448-72-8
PubChem CID: 66835489
EC Number: 842-619-6

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 85.7 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 6
Heavy atoms: 24
Formal charge: 0
Complexity: 451

Physicochemical properties

Boiling point: 533 · 533.0±50.0 °C(Predicted)
Density: 1.211 · 1.211±0.06 g/cm3(Predicted)
pka: 3.07 · 3.07±0.10(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H302-H335
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319-H302-H335
Precautionary statements: P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P