(S)-3-(tert-Butylamino)propane-1,2-diol

Base Information

• Chemical Name: (S)-3-(tert-Butylamino)propane-1,2-diol
• CAS No.: 30315-46-9
• Molecular Formula: C7H17NO2
• Molecular Weight: 147.217
• Hs Code.: 29221990
• European Community (EC) Number: 250-125-1
• UNII: ZUW27BJS8S
• DSSTox Substance ID: DTXSID301233287
• Nikkaji Number: J249.956H
• Mol file: 30315-46-9.mol

Synonyms:30315-46-9;(S)-3-(tert-Butylamino)propane-1,2-diol;(S)-3-tert-Butylamino-1,2-propanediol;(2S)-3-(tert-butylamino)propane-1,2-diol;(S)-(-)-3-tert-Butylamino-1,2-propanediol;(S)-(-)-3-(t-Butylamino)-1,2-propanediol;EINECS 250-125-1;ZUW27BJS8S;1,2-Propanediol, 3-[(1,1-dimethylethyl)amino]-, (S)-;(S)-1-tert-Butylamino-2,3-propanediol;1-tert-Butylamino-2,3-propanediol, (S)-;(S)-3-(tert-Butylamino)-1,2-propanediol;1,2-Propanediol, 3-((1,1-dimethylethyl)amino)-, (S)-;1,2-Propanediol, 3-[(1,1-dimethylethyl)amino]-, (2S)-;1,2-PROPANEDIOL, 3-((1,1-DIMETHYLETHYL)AMINO)-, (2S)-;MFCD00190165;UNII-ZUW27BJS8S;S-(-)-3-(3-tert-Butylamino)-1,2-propanediol;SCHEMBL283339;JWBMVCAZXJMSOX-LURJTMIESA-;JWBMVCAZXJMSOX-LURJTMIESA-N;DTXSID301233287;AKOS015838030;AC-8486;CS-W018205;AC-32128;AS-69282;(S)-(-)3-tert-butylamino-1,2-propanediol;(S)-1-tert.butylamino-2,3-dihydroxypropane;B1987;(S)-1-tert.butylamino-2,3-dihydroxy-propane;D70110;EN300-6238147;A820318;1-TERT-BUTYLAMINO-2,3-PROPANEDIOL, (-)-;W-106951;(2S)-3-[(1,1-Dimethylethyl)amino]-1,2-propanediol;(2S)-3-[(1,1-Dimethylethyl)amino]propane-1,2-diol;(S)-(-)-3-tert-Butylamino-1,2-propanediol, 97%;InChI=1/C7H17NO2/c1-7(2,3)8-4-6(10)5-9/h6,8-10H,4-5H2,1-3H3/t6-/m0/s1;tert-butyl-[(2S)-2,3-dihydroxypropyl]ammonium

Chemical Property of (S)-3-(tert-Butylamino)propane-1,2-diol

Chemical Property:

• Appearance/Colour: white flakes or powder
• Vapor Pressure: 0.00155mmHg at 25°C
• Melting Point: 85-89 °C(lit.)
• Refractive Index: -29 ° (C=2, 1mol/L HCl)
• Boiling Point: 262.4 °C at 760 mmHg
• PKA: 14.06±0.20(Predicted)
• Flash Point: 109.1 °C
• PSA: 52.49000
• Density: 0.992 g/cm³
• LogP: 0.11860
• Storage Temp.: Keep in dark place,Inert atmosphere,Room temperature
• Solubility.: Chloroform, DMSO, Methanol
• XLogP3: -0.5
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 147.125928785
• Heavy Atom Count: 10
• Complexity: 88.1

Purity/Quality:

99% ^*data from raw suppliers

(S)-1-tert-Butylamino-2,3-propanediol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 20/21/22-36/37/38
• Safety Statements: 24/25-36-26

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(C)(C)NCC(CO)O
• Isomeric SMILES: CC(C)(C)NC[C@@H](CO)O
• Uses: (S)-1-tert-Butylamino-2,3-propanediol, is a chiral building block used for the synthesis of various pharmaceutical compounds.

Technology Process of (S)-3-(tert-Butylamino)propane-1,2-diol

There total 6 articles about (S)-3-(tert-Butylamino)propane-1,2-diol which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 86.0%

[2S]-O-isopropylidene-3-tert-butylamino-1,2-propanediol (68430-32-0) → (S)-1-tert-butylamino-2,3-dihydroxypropane (30315-46-9)

Guidance literature:

With hydrogenchloride; for 1h; Heating;

Reference yield:

Terephthalic acid bis-((S)-3-tert-butylamino-2-hydroxy-propyl) ester; hydrochloride → 1,4-benzenedicarboxylic acid dimethyl ester (120-61-6) + (S)-1-tert-butylamino-2,3-dihydroxypropane (30315-46-9)

Guidance literature:

With methanol; for 2h; Heating;

DOI:10.1021/jo9705273

Reference yield:

Terephthalic acid bis-((S)-3-tert-butylamino-2-hydroxy-propyl) ester (687627-65-2) → (S)-1-tert-butylamino-2,3-dihydroxypropane (30315-46-9)

Guidance literature:

Multi-step reaction with 2 steps

1: HCl / ethyl acetate

2: 5.2 g / MeOH / 2 h / Heating

With hydrogenchloride; methanol; In ethyl acetate;

DOI:10.1021/jo9705273

upstream raw materials:

D-Glyceraldehyde

tert-butylamine

[2S]-O-isopropylidene-3-tert-butylamino-1,2-propanediol

2,3-isopropylidene-glyceraldehyde

Downstream raw materials:

3-tert-butyl-2-phenyl-5-hydroxymethyloxazolidine

timolol

3-tert-butylamino-2-(4-morpholin-4-yl-[1,2,5]thiadiazol-3-yloxy)-propan-1-ol

((2Ξ,5S)-3-tert-butyl-2-phenyl-oxazolidin-5-yl)-methanol

Refernces

• 1、 Bredikhin,Novikova,Bredikhina. "(4S)-4-tert-Butylaminomethyl-2-Phenyl-1,3-Dioxolanes, the By-Products in the Synthesis of (5S)-2-Phenyl-3-terf-Butyl-5-Hydroxymethyloxazolidines". . p. 378 - 380. Retrieved 2007/10/03.
• 2、 Weinstock,Mulvey,Tull. "Synthesis of the β adrenergic blocking agent timolol from optically active precursors". . p. 3121 - 3124. Retrieved 2007/10/05.