146514-31-0

Basic information

• Product Name: Carbamic acid, (3-hydroxy-1-methylpropyl)-, 1,1-dimethylethyl ester (9CI)
• Synonyms: Carbamic acid, (3-hydroxy-1-methylpropyl)-, 1,1-dimethylethyl ester (9CI);CarbaMic acid, (3-hydroxy-1-Methylpropyl)-, 1,1-diMethylethyl ester;N-Boc-3-AMino-1-butanol;tert-Butyl (4-hydroxybutan-2-yl)carbaMate;DL-3-(BOC-Amino)-1-butanol
• CAS NO: 146514-31-0
• Molecular Formula: C9H19NO3
• Molecular Weight: 189.25206
• Product Categories: N-BOC
• Mol File: 146514-31-0.mol
• Article Data: 29

Chemical Properties

• Boiling Point: 301.4 °C at 760 mmHg
• Flash Point: 136.1 °C
• Appearance: /
• Density: 1.01 g/cm³
• PKA: 12.32±0.46(Predicted)
• CAS DataBase Reference: Carbamic acid, (3-hydroxy-1-methylpropyl)-, 1,1-dimethylethyl ester (9CI)(CAS DataBase Reference)
• NIST Chemistry Reference: Carbamic acid, (3-hydroxy-1-methylpropyl)-, 1,1-dimethylethyl ester (9CI)(146514-31-0)
• EPA Substance Registry System: Carbamic acid, (3-hydroxy-1-methylpropyl)-, 1,1-dimethylethyl ester (9CI)(146514-31-0)

Safety Data

• Hazardous Substances Data: 146514-31-0(Hazardous Substances Data)

Usage

General Description

Carbamic acid, (3-hydroxy-1-methylpropyl)-, 1,1-dimethylethyl ester (9CI), also known as the chemical compound t-butyl (3-hydroxyisopropyl)carbamate, is an ester of carbamic acid. It is a colorless, flammable liquid with a slightly fruity odor. This chemical is primarily used as an intermediate in the production of pharmaceuticals and agrochemicals. It can also be used as a solvent or reagent in organic synthesis. However, it is important to handle this compound with care, as it can be harmful if inhaled, ingested, or comes into contact with the skin.

Upstream product

• 115378-33-1 (-)-tert-butyl [(1S)-1-methylprop-2-en-1-yl]carbamate 
• 159991-23-8 (R)-3-((tert-butoxycarbonyl)amino)butanoic acid 
• 24424-99-5 di-tert-butyl dicarbonate 
• 61477-40-5 (R)-3-amino-1-butanol 
• 1047665-48-4 (+)-tert-butyl [(R)-1-methylprop-2-en-1-yl]carbamate 
• 161529-22-2 benzyl (S)-2-(N-t-butoxycarbonylamino)-4-iodobutanoate 
• 43080-09-7 3-t-butoxycarbonylaminobutyric acid 
• 163254-35-1 methyl 3-((tert-butoxycarbonyl)amino)butanoate 
• 2867-59-6 2-aminobutanol 
• 848818-76-8 (R,S)-ethyl 3-((tert-butoxycarbonyl)amino)butanoate 
• 146514-21-8 N-Boc-2-methyltetrahydro-1,3-oxazine 
• 61477-39-2 (+)-(S)-3-aminopropan-1-ol 
• 154079-54-6 (2S,3S)-3-tert-butoxycarbonylamino-1,2-butanediol 
• 158851-30-0 (S)-3-tert-butoxycarbonylaminobutyric acid 

Downstream Products

• 497861-77-5 (+)-tert-butyl [(R)-1-methyl-3-oxopropyl]carbamate 
• 61477-40-5 (R)-3-amino-1-butanol 
• 106622-20-2 (3S)-1-bromo-t-butoxycarbonylbutan-3-ylamine 

Relevant articles and documents

Bioisosteric Modification of To042: Synthesis and Evaluation of Promising Use-Dependent Inhibitors of Voltage-Gated Sodium Channels

Three analogues of To042, a tocainide-related lead compound recently reported for the treatment of myotonia, were synthesized and evaluated in vitro as skeletal muscle sodium channel blockers possibly endowed with enhanced use-dependent behavior. Patch-clamp experiments on hNav1.4 expressed in HEK293 cells showed that N-[(naphthalen-1-yl)methyl]-4-[(2,6-dimethyl)phenoxy]butan-2-amine, the aryloxyalkyl bioisostere of To042, exerted a higher use-dependent block than To042 thus being able to preferentially block the channels in over-excited membranes while preserving healthy tissue function. It also showed the lowest active transport across BBB according to the results of P-glycoprotein (P-gp) interacting activity evaluation and the highest cytoprotective effect on HeLa cells. Quantum mechanical calculations and dockings gave insights on the most probable conformation of the aryloxyalkyl bioisostere of To042 in solution and the target residues involved in the binding, respectively. Both approaches indicated the conformations that might be adopted in both the unbound and bound state of the ligand. Overall, N-[(naphthalen-1-yl)methyl]-4-[(2,6-dimethyl)phenoxy]butan-2-amine exhibits an interesting toxico-pharmacological profile and deserves further investigation.

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