Name: (±)-5-bromo-6-methoxy-alpha-methylnaphthalene-2-acetic acid
SKU: 27655-95-4

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Pharmaceutical (12)

Basic Information

Molecular Structure:
CAS No.:	27655-95-4
Name:	(±)-5-bromo-6-methoxy-alpha-methylnaphthalene-2-acetic acid

Formula:	C₁₄H₁₃BrO₃
Molecular Weight:	309.159
Synonyms:	(±)-5-bromo-6-methoxy-alpha-methylnaphthalene-2-acetic acid;
EINECS:	248-594-2
Density:	1.483 g/cm³
Melting Point:	177-179 °C
Boiling Point:	446.216 °C at 760 mmHg
Flash Point:	223.664 °C
PSA:	46.53000
LogP:	3.79900

Synthetic route

: N-[ d,l-2-(5-bromo-6-methoxy-2-naphthyl)-propionyl]-l-aspartic acid

: 27655-95-4
(d,l)-2-(5-bromo-6-methoxy-2-naphthyl)propionic acid

Conditions

Conditions	Yield
With concentrated aqueous hydrochloric acid In chloroform; water; acetic acid	94.7%

: N-[ d,l-2-(5-bromo-6-methoxy-2-naphthyl)-propionyl]-d-glutamic acid

: 27655-95-4
(d,l)-2-(5-bromo-6-methoxy-2-naphthyl)propionic acid

Conditions

Conditions	Yield
In chloroform	84%

: 108791-72-6
2-(5-Bromo-6-methoxy-naphthalen-2-yl)-propionic acid 2-hydroxy-ethyl ester

: 27655-95-4
(d,l)-2-(5-bromo-6-methoxy-2-naphthyl)propionic acid

Conditions

Conditions	Yield
With sodium hydroxide In water Heating;

: 2700-47-2
6-methoxy-2-propionylnaphthalene

: 27655-95-4
(d,l)-2-(5-bromo-6-methoxy-2-naphthyl)propionic acid

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1: 80 percent / bromine / acetic acid / 30 °C 2: 87 percent / toluene-p-sulphonic acid / toluene / 24 h / Heating 3: 1.) sodium / 1.) THF, reflux, 7 h; 2.) THF-DMF, reflux, 11 h 4: 58 percent / meta-chloroperbenzoic acid / methanol / 20 - 25 °C 5: 2M-NaOH / H2O / Heating View Scheme
Multi-step reaction with 5 steps 1: 80 percent / bromine / acetic acid / 30 °C 2: 87 percent / toluene-p-sulphonic acid / toluene / 24 h / Heating 3: 1.) sodium / 1.) THF, reflux, 2 h; 2.) THF-DMF, reflux 4: meta-chloroperbenzoic acid / methanol / 20 - 25 °C 5: 2M-NaOH / H2O / Heating View Scheme

: 80336-62-5
2-bromo-1-(5'-bromo-6'-methoxy-2'-naphthyl)-propan-1-one

: 27655-95-4
(d,l)-2-(5-bromo-6-methoxy-2-naphthyl)propionic acid

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: 87 percent / toluene-p-sulphonic acid / toluene / 24 h / Heating 2: 1.) sodium / 1.) THF, reflux, 7 h; 2.) THF-DMF, reflux, 11 h 3: 58 percent / meta-chloroperbenzoic acid / methanol / 20 - 25 °C 4: 2M-NaOH / H2O / Heating View Scheme
Multi-step reaction with 4 steps 1: 87 percent / toluene-p-sulphonic acid / toluene / 24 h / Heating 2: 1.) sodium / 1.) THF, reflux, 2 h; 2.) THF-DMF, reflux 3: meta-chloroperbenzoic acid / methanol / 20 - 25 °C 4: 2M-NaOH / H2O / Heating View Scheme

: 80336-61-4
2-(1'-bromo-ethyl)-2-(5'-bromo-6'-methoxy-2'-naphthyl)-1,3-dioxolane

: 27655-95-4
(d,l)-2-(5-bromo-6-methoxy-2-naphthyl)propionic acid

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 1.) sodium / 1.) THF, reflux, 7 h; 2.) THF-DMF, reflux, 11 h 2: 58 percent / meta-chloroperbenzoic acid / methanol / 20 - 25 °C 3: 2M-NaOH / H2O / Heating View Scheme
Multi-step reaction with 3 steps 1: 1.) sodium / 1.) THF, reflux, 2 h; 2.) THF-DMF, reflux 2: meta-chloroperbenzoic acid / methanol / 20 - 25 °C 3: 2M-NaOH / H2O / Heating View Scheme

: 2-(5-Bromo-6-methoxy-naphthalen-2-yl)-2-(1-phenylselanyl-ethyl)-[1,3]dioxolane

: 27655-95-4
(d,l)-2-(5-bromo-6-methoxy-2-naphthyl)propionic acid

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: meta-chloroperbenzoic acid / methanol / 20 - 25 °C 2: 2M-NaOH / H2O / Heating View Scheme

: 108791-70-4
2-(5-Bromo-6-methoxy-naphthalen-2-yl)-2-(1-phenyltellanyl-ethyl)-[1,3]dioxolane

: 27655-95-4
(d,l)-2-(5-bromo-6-methoxy-2-naphthyl)propionic acid

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 58 percent / meta-chloroperbenzoic acid / methanol / 20 - 25 °C 2: 2M-NaOH / H2O / Heating View Scheme

: C22H21Br3O3Te

: 27655-95-4
(d,l)-2-(5-bromo-6-methoxy-2-naphthyl)propionic acid

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: hydrazine hydrate 2: 58 percent / meta-chloroperbenzoic acid / methanol / 20 - 25 °C 3: 2M-NaOH / H2O / Heating View Scheme

: 2(R)hydroxy-3(R)-[2-(5-bromo-6-methoxy-2-naphthyl)propanoyl]-butanedioic acid diethylester

: 27655-95-4
(d,l)-2-(5-bromo-6-methoxy-2-naphthyl)propionic acid

Conditions

Conditions	Yield
With hydrogenchloride In 1,2-dimethoxyethane

Total:23 Page 1 of 1 1

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Specification

The (1)-5-Bromo-6-methoxy-α-methylnaphthalene-2-acetic acid, with the CAS registry number 27655-95-4, is also known as (±)-5-bromo-6-methoxy-alpha-methylnaphthalene-2-acetic acid. Its EINECS number is 248-594-2. This chemical's molecular formula is C₁₄H₁₃BrO₃ and molecular weight is 309.16. What's more, its systematic name is 2-(5-Bromo-6-methoxy-2-naphthyl)propanoic acid.

Physical properties of (1)-5-Bromo-6-methoxy-α-methylnaphthalene-2-acetic acid are: (1)ACD/LogP: 3.511; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.66; (4)ACD/LogD (pH 7.4): 0.87; (5)ACD/BCF (pH 5.5): 39.05; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 275.50; (8)ACD/KOC (pH 7.4): 4.37; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 46.53 Å²; (13)Index of Refraction: 1.631; (14)Molar Refractivity: 74.214 cm³; (15)Molar Volume: 208.434 cm³; (16)Polarizability: 29.421×10^-24cm³; (17)Surface Tension: 50.3 dyne/cm; (18)Density: 1.483 g/cm³; (19)Flash Point: 223.664 °C; (20)Enthalpy of Vaporization: 74.229 kJ/mol; (21)Boiling Point: 446.216 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C(c1ccc2c(c1)ccc(OC)c2Br)C
(2)Std. InChI: InChI=1S/C14H13BrO3/c1-8(14(16)17)9-3-5-11-10(7-9)4-6-12(18-2)13(11)15/h3-8H,1-2H3,(H,16,17)
(3)Std. InChIKey: JZRWXNBIQCMXSU-UHFFFAOYSA-N

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