CAS No.117445-22-4,Boc-3-Aminomethylbenzoic acid Suppliers

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Basic Information

Molecular Structure:
CAS No.:	117445-22-4
Name:	Boc-3-Aminomethylbenzoic acid
Article Data:	9

Formula:	C₁₃H₁₇NO₄
Molecular Weight:	251.282
Synonyms:	3-((N-tert-Butoxycarbonylamino)methyl)benzoicacid;3-Boc-aminomethylbenzoic acid;3-[(tert-Butoxycarbonylamino)methyl]benzoicacid;
EINECS:	820-537-1
Density:	1.179 g/cm³
Boiling Point:	434.594 °C at 760 mmHg
Flash Point:	216.635 °C
Appearance:	white crystal powder
Safety:	24/25
PSA:	75.63000
LogP:	2.80040

Synthetic route

: 58632-95-4
2-(tert-Butoxycarbonyloxyimino)-2-phenylacetonitrile

: 2393-20-6
3-aminomethylbenzoic acid

: 117445-22-4
3-(tert-butoxycarbonylamino-methyl)benzoic acid

Conditions

Conditions	Yield
With triethylamine	75%

: 2393-20-6
3-aminomethylbenzoic acid

: 117445-22-4
3-(tert-butoxycarbonylamino-methyl)benzoic acid

Conditions

Conditions	Yield
With di-tert-butyl dicarbonate; triethylamine In 1,4-dioxane; water	68%

: 58632-95-4
2-(tert-Butoxycarbonyloxyimino)-2-phenylacetonitrile

: 876-03-9
3-(aminomethyl)benzoic acid hydrochloride

: 117445-22-4
3-(tert-butoxycarbonylamino-methyl)benzoic acid

Conditions

Conditions	Yield
With triethylamine In water Ambient temperature;	64%

: 180863-55-2
methyl 3-(((tert-butoxycarbonyl)amino)methyl)benzoate

: 117445-22-4
3-(tert-butoxycarbonylamino-methyl)benzoic acid

Conditions

Conditions	Yield
Stage #1: methyl 3-(((tert-butoxycarbonyl)amino)methyl)benzoate With water; lithium hydroxide In tetrahydrofuran at 25 - 50℃; for 4h; Stage #2: With acetic acid In ethyl acetate	44%
Stage #1: methyl 3-(((tert-butoxycarbonyl)amino)methyl)benzoate With water; lithium hydroxide In tetrahydrofuran at 50℃; for 4h; Stage #2: With acetic acid	44%

: 24424-99-5
di-tert-butyl dicarbonate

: 2393-20-6
3-aminomethylbenzoic acid

: 117445-22-4
3-(tert-butoxycarbonylamino-methyl)benzoic acid

Conditions

Conditions	Yield
With sodium hydroxide In 1,4-dioxane
With sodium hydrogencarbonate In 1,4-dioxane; water

: 1877-72-1
3-Cyanobenzoic acid

: 117445-22-4
3-(tert-butoxycarbonylamino-methyl)benzoic acid

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: NH3 / Raney Ni / ethanol / 51714.8 Torr 2: aq. NaOH / dioxane View Scheme
Multi-step reaction with 2 steps 1: 64 percent / H2, conc. HCl / 10percent Pd/C / ethanol / 38 h 2: 64 percent / Et3N / H2O / Ambient temperature View Scheme
Multi-step reaction with 2 steps 1: 95 percent / hydrogen / Pd/C 2: 75 percent / triethylamine View Scheme

: 1877-72-1
3-Cyanobenzoic acid

: 24424-99-5
di-tert-butyl dicarbonate

: 117445-22-4
3-(tert-butoxycarbonylamino-methyl)benzoic acid

Conditions

Conditions	Yield
palladium on carbon In ethanol

: 75-09-2
dichloromethane

: 1877-72-1
3-Cyanobenzoic acid

: 24424-99-5
di-tert-butyl dicarbonate

: 117445-22-4
3-(tert-butoxycarbonylamino-methyl)benzoic acid

Conditions

Conditions	Yield
palladium In methanol; ethanol

...Expand

: 6515-58-8
3-bromomethylbenzoic acid

: 117445-22-4
3-(tert-butoxycarbonylamino-methyl)benzoic acid

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1: thionyl chloride / 1 h / 25 °C / Reflux 2: N,N-dimethyl-formamide / 12 h / 85 °C 3: hydrazine hydrate / methanol / 4 h / 25 °C / Reflux 4: sodium hydrogencarbonate / ethyl acetate; water / 1.17 h / pH 8 5: water; lithium hydroxide / tetrahydrofuran / 4 h / 25 - 50 °C View Scheme
Multi-step reaction with 5 steps 1: thionyl chloride / 1 h / 25 °C / Reflux 2: N,N-dimethyl-formamide / 12 h / 85 °C 3: hydrazine hydrate / methanol / 4 h / Reflux 4: sodium hydrogencarbonate / ethyl acetate; water / 1.17 h / pH 8 5: water; lithium hydroxide / tetrahydrofuran / 4 h / 50 °C View Scheme

: 99-04-7
m-Toluic acid

: 117445-22-4
3-(tert-butoxycarbonylamino-methyl)benzoic acid

Conditions

Conditions	Yield
Multi-step reaction with 6 steps 1: N-Bromosuccinimide / 2,2'-azobis(isobutyronitrile) / tetrachloromethane / 3 h / 25 °C / Reflux 2: thionyl chloride / 1 h / 25 °C / Reflux 3: N,N-dimethyl-formamide / 12 h / 85 °C 4: hydrazine hydrate / methanol / 4 h / 25 °C / Reflux 5: sodium hydrogencarbonate / ethyl acetate; water / 1.17 h / pH 8 6: water; lithium hydroxide / tetrahydrofuran / 4 h / 25 - 50 °C View Scheme
Multi-step reaction with 6 steps 1: N-Bromosuccinimide / 2,2'-azobis(isobutyronitrile) / tetrachloromethane / 3 h / 25 °C / Reflux 2: thionyl chloride / 1 h / 25 °C / Reflux 3: N,N-dimethyl-formamide / 12 h / 85 °C 4: hydrazine hydrate / methanol / 4 h / Reflux 5: sodium hydrogencarbonate / ethyl acetate; water / 1.17 h / pH 8 6: water; lithium hydroxide / tetrahydrofuran / 4 h / 50 °C View Scheme

Yield

Multi-step reaction with 6 steps
1: N-Bromosuccinimide / 2,2'-azobis(isobutyronitrile) / tetrachloromethane / 3 h / 25 °C / Reflux
2: thionyl chloride / 1 h / 25 °C / Reflux
3: N,N-dimethyl-formamide / 12 h / 85 °C
4: hydrazine hydrate / methanol / 4 h / 25 °C / Reflux
5: sodium hydrogencarbonate / ethyl acetate; water / 1.17 h / pH 8
6: water; lithium hydroxide / tetrahydrofuran / 4 h / 25 - 50 °C
View Scheme

Multi-step reaction with 6 steps
1: N-Bromosuccinimide / 2,2'-azobis(isobutyronitrile) / tetrachloromethane / 3 h / 25 °C / Reflux
2: thionyl chloride / 1 h / 25 °C / Reflux
3: N,N-dimethyl-formamide / 12 h / 85 °C
4: hydrazine hydrate / methanol / 4 h / Reflux
5: sodium hydrogencarbonate / ethyl acetate; water / 1.17 h / pH 8
6: water; lithium hydroxide / tetrahydrofuran / 4 h / 50 °C
View Scheme

Total:75 Page 1 of 2 1 2 Next>>

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Specification

This chemical is called Benzoic acid, 3-[[[(1,1-dimethylethoxy)carbonyl]amino]methyl]-, and its systematic name is 3-{[(tert-butoxycarbonyl)amino]methyl}benzoic acid. With the molecular formula of C₁₃H₁₇NO₄, its molecular weight is 251.28. The CAS registry number of this chemical is 117445-22-4. Additionally, its product categories are Pharmacetical; Aromatic Amino Acids; Peptide Synthesis; Unnatural Amino Acid Derivatives.

Other characteristics of the Benzoic acid, 3-[[[(1,1-dimethylethoxy)carbonyl]amino]methyl]- can be summarised as followings: (1)ACD/LogP: 2.57; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.21; (4)ACD/LogD (pH 7.4): -0.33; (5)ACD/BCF (pH 5.5): 2.31; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 26.11; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 55.84 Å²; (13)Index of Refraction: 1.537; (14)Molar Refractivity: 66.59 cm³; (15)Molar Volume: 213.1 cm³; (16)Polarizability: 26.4×10^-24cm³; (17)Surface Tension: 45.2 dyne/cm; (18)Density: 1.178 g/cm³; (19)Flash Point: 216.6 °C; (20)Enthalpy of Vaporization: 72.81 kJ/mol; (21)Boiling Point: 434.6 °C at 760 mmHg; (22)Vapour Pressure: 2.53E-08 mmHg at 25°C.

Production method of this chemical: The Benzoic acid, 3-[[[(1,1-dimethylethoxy)carbonyl]amino]methyl]- could be obtained by the reactants of BOC-on and 3-aminomethyl-benzoic acid. This reaction needs the reagent of triethylamine. The yield is 75 %.

Uses of this chemical: The Benzoic acid, 3-[[[(1,1-dimethylethoxy)carbonyl]amino]methyl]- could react with 4-nitrobenzophenone oxime, and obtain the Boc-Mamb-Ox. This reaction needs the reagent of DCC, DMAP. The yield is 52 %.

You can still convert the following datas into molecular structure:
1.SMILES: O=C(OC(C)(C)C)NCc1cc(ccc1)C(=O)O
2.InChI: InChI=1/C13H17NO4/c1-13(2,3)18-12(17)14-8-9-5-4-6-10(7-9)11(15)16/h4-7H,8H2,1-3H3,(H,14,17)(H,15,16)
3.InChIKey: MQNHKLMHRZYTBZ-UHFFFAOYAY