CAS No.4330-21-6,2-Deoxy-alpha-D-erythropentofuranosyl chloride 3,5-bis(4-methylbenzoate) Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	4330-21-6
Name:	2-Deoxy-alpha-D-erythropentofuranosyl chloride 3,5-bis(4-methylbenzoate)
Article Data:	30

Formula:	C₂₁H₂₁ClO₅
Molecular Weight:	388.848
Synonyms:	D-erythro-Pentofuranosylchloride, 2-deoxy-, di-p-toluate, α- (8CI);p-Toluic acid, diester with2-deoxy-α-D-erythro-pentofuranosylchloride (8CI);1-Chloro-2-deoxy-3,5-di-O-p-toluoyl-α-D-erythro-pentofuranose;2-Deoxy-3,5-di-O-p-toluoyl-α-D-erythro-pentofuranosyl chloride;Hoffer's α-chlorosugar;NSC 148837;
EINECS:	224-367-3
Density:	1.28 g/cm³
Melting Point:	117-119 °C
Boiling Point:	518.414 °C at 760 mmHg
Flash Point:	185.58 °C
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36
PSA:	27.69000
LogP:	4.48360

Synthetic route

: 4330-34-1
methyl 3,5-di-O-toluoyl-2-deoxy-D-ribofuranose

: 4330-21-6
2-deoxy-3,5-di-O-p-toluoyl-α-D-erythro-pentofuranosyl chloride

Conditions

Conditions	Yield
With acetyl chloride In acetic acid at 20℃;	79%
With hydrogenchloride In acetic acid at 10℃; for 1h;	72%
With hydrogenchloride; acetic acid In 1,4-dioxane	70%

: 78185-64-5
1-O-methyl-2-deoxy-3,5-di-O-(p-toluoyl)-α-D-erythro-pentofuranose

: 4330-21-6
2-deoxy-3,5-di-O-p-toluoyl-α-D-erythro-pentofuranosyl chloride

Conditions

Conditions	Yield
With hydrogenchloride In diethyl ether at 0℃; for 0.166667h;	72%

: 452-51-7, 13046-70-3, 29780-54-9, 36792-87-7, 36792-88-8, 113890-35-0, 113890-38-3
D-2-deoxyribose

: 874-60-2
4-methyl-benzoyl chloride

: 4330-21-6
2-deoxy-3,5-di-O-p-toluoyl-α-D-erythro-pentofuranosyl chloride

Conditions

Conditions	Yield
Stage #1: D-2-deoxyribose With acetyl chloride In methanol at 20℃; for 1.16667h; Inert atmosphere; Stage #2: 4-methyl-benzoyl chloride With pyridine In methanol at 0 - 20℃; Inert atmosphere; Stage #3: With acetic acid; acetyl chloride In methanol at 0℃; Inert atmosphere;	36%

: 78185-65-6
1-O-methyl-2-deoxy-3,5-di-O-(p-toluoyl)-β-D-erythro-pentofuranose

: 4330-21-6
2-deoxy-3,5-di-O-p-toluoyl-α-D-erythro-pentofuranosyl chloride

Conditions

Conditions	Yield
With hydrogenchloride; acetic acid

: 452-51-7, 13046-70-3, 29780-54-9, 36792-87-7, 36792-88-8, 113890-35-0, 113890-38-3
D-2-deoxyribose

: 4330-21-6
2-deoxy-3,5-di-O-p-toluoyl-α-D-erythro-pentofuranosyl chloride

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1.1: AcCl / 2 h / 20 °C 1.2: DMAP; pyridine / 12 h / 0 °C 2.1: 72 percent / HCl gas / diethyl ether / 0.17 h / 0 °C View Scheme
Multi-step reaction with 3 steps 1: 96 percent / hydrogen chloride / 2 h 2: 85 percent / pyridine / 20 °C 3: 72 percent / HCl / acetic acid / 1 h / 10 °C View Scheme
Multi-step reaction with 3 steps 1: hydrogenchloride / 0.42 h / 20 °C 2: pyridine / 0 - 20 °C / Inert atmosphere 3: hydrogenchloride; acetic acid View Scheme

: 874-60-2
4-methyl-benzoyl chloride

: 4330-21-6
2-deoxy-3,5-di-O-p-toluoyl-α-D-erythro-pentofuranosyl chloride

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1.1: AcCl / 2 h / 20 °C 1.2: DMAP; pyridine / 12 h / 0 °C 2.1: 72 percent / HCl gas / diethyl ether / 0.17 h / 0 °C View Scheme

: 13222-85-0
p-methylbenzoic anhydride

: 4330-21-6
2-deoxy-3,5-di-O-p-toluoyl-α-D-erythro-pentofuranosyl chloride

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 90 percent / NaH / tetrahydrofuran / 4 h / 60 - 70 °C 2: HCl / diethyl ether View Scheme

: 874-60-2
4-methyl-benzoyl chloride

resin-bound 4-methylbenzylamine: resin-bound 4-methylbenzylamine

: 4330-21-6
2-deoxy-3,5-di-O-p-toluoyl-α-D-erythro-pentofuranosyl chloride

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 80 percent / Et3N / acetone 2: HCl / diethyl ether View Scheme
Multi-step reaction with 3 steps 1: Et3N; H2O / acetone / 2 h 2: 90 percent / NaH / tetrahydrofuran / 4 h / 60 - 70 °C 3: HCl / diethyl ether View Scheme

: 51255-17-5, 51255-18-6, 60134-26-1, 89577-26-4, 96038-80-1, 96039-31-5, 144301-84-8, 144301-85-9
1-O-methyl-2-deoxy-D-ribofuranoside

: 4330-21-6
2-deoxy-3,5-di-O-p-toluoyl-α-D-erythro-pentofuranosyl chloride

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 80 percent / Et3N / acetone 2: HCl / diethyl ether View Scheme
Multi-step reaction with 2 steps 1: 85 percent / pyridine / 20 °C 2: 72 percent / HCl / acetic acid / 1 h / 10 °C View Scheme
Multi-step reaction with 2 steps 1: pyridine / Ambient temperature 2: HCl View Scheme

: 22900-10-3, 35536-75-5, 36792-85-5, 113890-34-9, 113890-37-2, 133813-23-7
2-deoxy-D-ribose

: 4330-21-6
2-deoxy-3,5-di-O-p-toluoyl-α-D-erythro-pentofuranosyl chloride

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: HCl / 0.42 h / Ambient temperature 2: pyridine / Ambient temperature 3: HCl View Scheme

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Specification

The α-D-erythro-Pentofuranosylchloride, 2-deoxy-, 3,5-bis(4-methylbenzoate), with the CAS registry number 4330-21-6, is also known as 2-Deoxy-3,5-bis-O-(4-methylbenzoyl)-α-D-erythro-pentofuranosyl chloride. It belongs to the product categories of Carbohydrates; Carbohydrates A to; Carbohydrates D-F Biochemicals and Reagents; Monosaccharide. Its EINECS registry number is 224-367-3. This chemical's molecular formula is C₂₁H₂₁ClO₅ and molecular weight is 388.84. What's more, its IUPAC name is called [(2R,3S,5R)-5-Chloro-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate.

Physical properties about α-D-erythro-Pentofuranosylchloride, 2-deoxy-, 3,5-bis(4-methylbenzoate) are: (1)ACD/LogP: 5.23; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.23; (4)ACD/LogD (pH 7.4): 5.23; (5)ACD/BCF (pH 5.5): 5523.34; (6)ACD/BCF (pH 7.4): 5523.34; (7)ACD/KOC (pH 5.5): 16605.81; (8)ACD/KOC (pH 7.4): 16605.81; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 61.83 Å²; (13)Index of Refraction: 1.583; (14)Molar Refractivity: 101.3 cm³; (15)Molar Volume: 302.9 cm³; (16)Surface Tension: 50.8 dyne/cm; (17)Density: 1.28 g/cm³; (18)Flash Point: 185.6 °C; (19)Enthalpy of Vaporization: 79.09 kJ/mol; (20)Boiling Point: 518.4 °C at 760 mmHg; (21)Vapour Pressure: 7.5E-11 mmHg at 25 °C.

When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O[C@@H]1[C@H](O[C@H](Cl)C1)COC(=O)c2ccc(cc2)C)c3ccc(cc3)C
(2) InChI: InChI=1/C21H21ClO5/c1-13-3-7-15(8-4-13)20(23)25-12-18-17(11-19(22)26-18)27-21(24)16-9-5-14(2)6-10-16/h3-10,17-19H,11-12H2,1-2H3/t17-,18+,19-/m0/s1
(3) InChIKey: FJHSYOMVMMNQJQ-OTWHNJEPBB