Basic information
- CAS
1187368-46-2- Standard SMILES
CCN(C(=O)OC(C)(C)C)c1ccc(C(=O)O)cn1- InChIKey
PJZIGPNYGIGSRC-UHFFFAOYSA-N- Molecular formula
- C13H18N2O4
- Average molar mass
- 266.29 g/mol
- Monoisotopic mass
- 266.12665706
Names & identifiers
- Preferred name
- 6-(((Tert-butoxy)carbonyl)(ethyl)amino)pyridine-3-carboxylic acid
- IUPAC
- 6-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-3-carboxylic acid
Names & synonyms
1187368-46-26-{[(tert-butoxy)carbonyl](ethyl)amino}pyridine-3-carboxylic acid6-(((Tert-butoxy)carbonyl)(ethyl)amino)pyridine-3-carboxylic acidRefChem:538870858-579-86-(tert-Butoxycarbonyl-ethyl-amino)-nicotinic acid6-{[(tert-butoxy)carbonyl](ethyl)amino}pyridine-3-carboxylicacid6-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-3-carboxylic acidSCHEMBL691345PJZIGPNYGIGSRC-UHFFFAOYSA-NDB-113876EN300-6508936
Database identifiers
- CAS
1187368-46-2- PubChem CID
- 66769552
- EC Number
- 858-579-8
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 79.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 338
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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 CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)
Related reactions
5 records
Compound notes
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