[ CAS No. 30478-88-7 ] {[proInfo.proName]}

Name: 30478-88-7|3-Bromonaphthalen-2-ol|98%
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Quality Control of [ 30478-88-7 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 30478-88-7 ]

Product Details of [ 30478-88-7 ]

CAS No. :	30478-88-7	MDL No. :	MFCD10000951
Formula :	C₁₀H₇BrO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PQVIOPAWVAOHOA-UHFFFAOYSA-N
M.W :	223.07	Pubchem ID :	45943
Synonyms :

Calculated chemistry of [ 30478-88-7 ]

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.67
TPSA :	20.23 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	3.29
Log Po/w (WLOGP) :	3.31
Log Po/w (MLOGP) :	3.24
Log Po/w (SILICOS-IT) :	3.16
Consensus Log Po/w :	3.04

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.91
Solubility :	0.0273 mg/ml ; 0.000122 mol/l
Class :	Soluble
Log S (Ali) :	-3.39
Solubility :	0.0909 mg/ml ; 0.000407 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.36
Solubility :	0.0098 mg/ml ; 0.000044 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.18

Safety of [ 30478-88-7 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 30478-88-7 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Downstream synthetic route of [ 30478-88-7 ]

[ 30478-88-7 ] Synthesis Path-Downstream 1~88

1
[ 56-23-5 ]
[ 30478-88-7 ]
[ 856205-10-2 ]
[ 858021-51-9 ]

Reference： [1]Journal of the Chemical Society,1932,p. 637,641

2
[ 74-96-4 ]
[ 30478-88-7 ]
[ 50389-69-0 ]

Reference： [1]Justus Liebigs Annalen der Chemie,1950,vol. 566,p. 162,179

3
[ 30478-88-7 ]
[ 119-53-9 ]
4-bromo-1,2-diphenyl-naphtho[2,1-b]furan [ No CAS ]

Reference： [1]Monatshefte fur Chemie,1943,vol. 74,p. 135,139

4
[ 30478-88-7 ]
[ 856205-10-2 ]
[ 858021-51-9 ]

Reference： [1]Journal of the Chemical Society,1932,p. 637,641

5
[ 30478-88-7 ]
[ 102154-09-6 ]

Reference： [1]Journal of Organic Chemistry,2019,vol. 84,p. 4149 - 4164
[2]Journal of the Chemical Society,1958,p. 4723,4726

6
[ 30478-88-7 ]
2-acetoxy-3-bromonaphthalene [ No CAS ]

Reference： [1]Justus Liebigs Annalen der Chemie,1930,vol. 484,p. 245,271

7
[ 30478-88-7 ]
[ 112204-08-7 ]

Reference： [1]Journal of the Chemical Society,1937,p. 1931,1936

8
[ 30478-88-7 ]
[ 856201-87-1 ]

Reference： [1]Journal of the Chemical Society,1932,p. 637,641

9
[ 30478-88-7 ]
6,9-dibromo-7a,14c-dihydro-naphtho[2,1-b]naphtho[1',2';4,5]furo[3,2-d]furan [ No CAS ]

Reference： [1]Monatshefte fur Chemie,1941,vol. 73,p. 171,178

10
[ 68251-77-4 ]
[ 30478-88-7 ]

Yield	Reaction Conditions	Operation in experiment
100%		General procedure: To a Schlenk flask were added 2-bromo-3-methoxynaphthalene(1.0 equiv), aryl boronic acid (2.2 equiv), K2CO3 (3.0 equiv), Pd(PPh3)4 (2.5 mol%), and degassedEtOH/toluene/water (1/1/1) under Ar atmosphere. The mixture was heated at 90 C until thecompletion of the reaction. Then the mixture was cooled to room temperature, and DCM was added.The mixture was washed with NaOH solution (20% wt), and the aqueous phase was extracted withDCM (2 × 20 mL). The combined organic phase was washed with brine (20 mL) and dried overanhydrous MgSO4. After removing the solvent, the residue was dissolved in anhydrous DCM. Thesolution was cooled to -78 C, and BBr3 (1 M in DCM, 5.0 equiv) was added slowly by syringe. Thenthe mixture was warmed up to room temperature and stirred until the complete consumption of thestarting material. The mixture was poured into the ice water (50 mL) and extracted with DCM (3 × 50mL). The combined organic phase was washed with brine (100 mL) and dried over anhydrous Na2SO4. After removing the solvent, the residue was purified by silica gel chromatography to givethe desired product.

Reference： [1]Chemical Communications,2012,vol. 48,p. 5892 - 5894
[2]Molecules,2020,vol. 25
[3]Angewandte Chemie - International Edition,2016,vol. 55,p. 7525 - 7529
Angew. Chem.,2016,vol. 55,p. 7651 - 7655,5
[4]Journal of the Chemical Society,1928,p. 2818

11
[ 30478-89-8 ]
[ 30478-88-7 ]

Reference： [1]Justus Liebigs Annalen der Chemie,1930,vol. 484,p. 245,271
[2]Journal of the Chemical Society,1958,p. 4723,4726

12
[ 54245-33-9 ]
[ 30478-88-7 ]

Reference： [1]Justus Liebigs Annalen der Chemie,1950,vol. 566,p. 162,179

13
[ 30478-88-7 ]
[ 77-78-1 ]
[ 68251-77-4 ]

Reference： [1]Justus Liebigs Annalen der Chemie,1930,vol. 484,p. 245,271

14
[ 30478-88-7 ]
(R)-3,3'-dibromo-1,1'-bi-2-naphthol [ No CAS ]
(S)-3,3'-dibromo-1,1'-bi-2-naphthol [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With ferrous perchlorate; (1R,2R)?N1,N2?di(quinolin?8?yl)cyclohexane?1,2?diamine; oxygen; In chlorobenzene; at 50℃; under 760.051 Torr;Schlenk technique; Molecular sieve;	General procedure: (S)-[1,1?-Binaphthalene]-2,2?-diol (2a) [47]: Fe(ClO4)2 (12.7 mg, 10 mol%; NOTE: perchlorate salt isa potential explosive [72] and should be handled with extreme caution) and L1 (9.2 mg, 5 mol%) weredissolved in anhydrous PhCl (5 mL) in a 25 mL Schlenk tube, and the mixture was stirred at roomtemperature for 30 min. Then, 2-naphthol (72.3 mg, 0.5 mmol, 1.0 equiv) and MS 4A (152.7 mg) wereadded. The reaction mixture was quickly evacuated and refilled with oxygen (1 atm), and thisoperation was repeated for three cycles. Then the mixture was stirred at 50 C under oxygen, asmonitored by TLC. The desired product was obtained (60.6 mg, 84% yield) as a pale yellow solid afterpurification by silica gel chromatography (PE to PE/EA = 10/1 to 5/1). 80:20 er (HPLC: Chiralpak ASH,hexane/propan-2-ol = 90/10, 0.5 mL/min, lambda = 230 nm, tR (min): major = 24.9, minor = 38.9). 1H-NMR(400 MHz, Chloroform-d) delta 7.99 (d, J = 8.9 Hz, 2H), 7.90 (d, J = 7.9 Hz, 2H), 7.38 (td, J = 7.7, 1.6 Hz, 4H),7.31 (ddd, J = 8.2, 6.9, 1.4 Hz, 2H), 7.19-7.12 (m, 2H), 5.04 (s, 2H).

Reference： [1]Tetrahedron Letters,1997,vol. 38,p. 5695 - 5696
[2]Molecules,2020,vol. 25
[3]Organic Letters,2020

15
[ 33670-69-8 ]
sodium stannite [ No CAS ]
[ 30478-88-7 ]

Reference： [1]Bulletin de la Societe Chimique de France,1928,vol. <4> 43,p. 1363

17
3-bromo-naphthalene-diazo oxide-(1.2) [ No CAS ]
[ 30478-88-7 ]

Reference： [1]Bulletin de la Societe Chimique de France,1928,vol. <4> 43,p. 1363

18
[ 7647-01-0 ]
[ 64-17-5 ]
[ 30478-89-8 ]
tin [ No CAS ]
[ 30478-88-7 ]

Reference： [1]Justus Liebigs Annalen der Chemie,1930,vol. 484,p. 245,271

19
[ 7664-93-9 ]
[ 30478-88-7 ]
[ 119-53-9 ]
4-bromo-1,2-diphenyl-naphtho[2,1-b]furan [ No CAS ]

Reference： [1]Monatshefte fur Chemie,1943,vol. 74,p. 135,139

20
[ 67-66-3 ]
[ 30478-88-7 ]
SCl₂ [ No CAS ]
[ 856201-87-1 ]

Reference： [1]Journal of the Chemical Society,1932,p. 637,641

21
[ 64-18-6 ]
[ 30478-88-7 ]
disodium-<1.2-dihydroxy-ethane-disulfonate-(1.2)> [ No CAS ]
6,9-dibromo-7a,14c-dihydro-naphtho[2,1-b]naphtho[1',2';4,5]furo[3,2-d]furan [ No CAS ]

Reference： [1]Monatshefte fur Chemie,1941,vol. 73,p. 171,178

22
[ 30478-88-7 ]
sodium-<2-hydroxy-naphthyl-(1)-methanesulfonate> [ No CAS ]
3-bromo-1,1'-methanediyl-di-[2]naphthol [ No CAS ]

Reference： [1]Journal of the Chemical Society,1937,p. 1348,1351

23
[ 30478-88-7 ]
sodium thiocyanate [ No CAS ]
[ 856210-29-2 ]

Reference： [1]Journal of the Chemical Society,1933,p. 786

24
[ 30478-88-7 ]
[ 100306-33-0 ]
2-((1S)-3-chloro-1-phenylpropoxy)-1-bromo-naphthalene [ No CAS ]

Reference： [1]Tetrahedron,2005,vol. 61,p. 6860 - 6870

25
[ 30478-88-7 ]
(S)-3,4-dihydro-2-phenyl-2H-naphtho[1,2-b]-pyran [ No CAS ]

Reference： [1]Tetrahedron,2005,vol. 61,p. 6860 - 6870

26
[ 54246-03-6 ]
[ 30478-88-7 ]

Reference： [1]Justus Liebigs Annalen der Chemie,1930,vol. 484,p. 245,271

27
[ 858023-36-6 ]
[ 30478-88-7 ]

Reference： [1]Justus Liebigs Annalen der Chemie,1930,vol. 484,p. 245,271

28
[ 135-19-3 ]
[ 30478-88-7 ]

Reference： [1]Justus Liebigs Annalen der Chemie,1930,vol. 484,p. 245,271
[2]Journal of Organic Chemistry,2019,vol. 84,p. 14161 - 14167
[3]Molecules,2020,vol. 25

29
[ 30478-88-7 ]
3,4'-dibromo-1'H-spiro[naphthalene-1,2'-naphtho[2,1-b]furan]-2-one [ No CAS ]

Reference： [1]Journal of the Chemical Society,1937,p. 1931,1936

30
[ 13042-06-3 ]
[ 30478-88-7 ]

Reference： [1]Journal of the Chemical Society,1928,p. 2818

31
[ 67291-63-8 ]
[ 30478-88-7 ]

Reference： [1]Journal of the Chemical Society,1928,p. 2818

32
[ 30478-88-7 ]
6,13-dibromo-dibenzo[a,h]phenoxathiine [ No CAS ]

Reference： [1]Journal of the Chemical Society,1932,p. 637,641

33
[ 30478-88-7 ]
[ 100399-39-1 ]

Reference： [1]Journal of the Chemical Society,1958,p. 4723,4726

34
[ 30478-88-7 ]
(+/-)-4'-bromo-spiro[naphthalene-1,2'-naphth[1,2-d][1,3]oxathiol]-2-one [ No CAS ]

Reference： [1]Journal of the Chemical Society,1932,p. 637,641

35
[ 30478-88-7 ]
3,4'-dibromo-spiro[naphthalene-1,2'-naphth[1,2-d][1,3]oxathiol]-2-one [ No CAS ]

Reference： [1]Journal of the Chemical Society,1932,p. 637,641

36
[ 30478-88-7 ]
3,5'-dibromo-spiro[naphthalene-1,3'-naphth[1,2-e][1,3,4]oxadithiin]-2-one [ No CAS ]

Reference： [1]Journal of the Chemical Society,1933,p. 786

37
[ 30478-88-7 ]
[ 58479-61-1 ]
[ 1178513-70-6 ]

Reference： [1]Journal of the American Chemical Society,2009,vol. 131,p. 10844 - 10845

38
[ 30478-88-7 ]
(R)-3,3'-dibromo-1,1'-bi-2-naphthol [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2009,vol. 131,p. 6082 - 6083

39
[ 30478-88-7 ]
[ 2227-29-4 ]
C₁₆H₂₁BrOSi [ No CAS ]

Reference： [1]Organic Letters,2010,vol. 12,p. 2442 - 2445

40
[ 887947-03-7 ]
[ 30478-88-7 ]
[ 1252059-90-7 ]

Reference： [1]Tetrahedron,2010,vol. 66,p. 8108 - 8114

41
[ 30889-48-6 ]
[ 30478-88-7 ]
[ 79082-80-7 ]
3-bromo-3'-phenyl-1,1'-bi-2,2'-naphthol [ No CAS ]
[ 75640-70-9 ]

Reference： [1]Journal of the American Chemical Society,2010,vol. 132,p. 13633 - 13635

42
[ 5111-66-0 ]
[ 30478-88-7 ]
3-bromo-6'-methoxy-1,1'-bi-2,2'-naphthol [ No CAS ]
3-bromo-6'-methoxy-1,1'-bi-2,2'-naphthol [ No CAS ]
[ 111795-43-8 ]
(S)-6,6'-dimethoxy-1,1'-binaphthalene-2,2'-diol [ No CAS ]
(R)-6,6'-dimethoxy-1,1'-binaphthalene-2,2'-diol [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2010,vol. 132,p. 13633 - 13635

43
[ 30478-88-7 ]
[ 17295-11-3 ]
3-bromo-6'-methoxycarbonyl-1,1'-bi-2,2'-naphthol [ No CAS ]
[ 111795-43-8 ]

Reference： [1]Journal of the American Chemical Society,2010,vol. 132,p. 13633 - 13635

44
[ 30478-88-7 ]
(Fe₂((C₆H₅CHNHCH₂C₁₀H₅OC₁₀H₆C₆H₅)2)2(OH)2) [ No CAS ]
(Fe((C₆H₅CHNHCH₂C₁₀H₅OC₁₀H₆C₆H₅)2)(OC₁₀H₆Br)(H₂O)) [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2010,vol. 132,p. 13633 - 13635

45
[ 30478-88-7 ]
[ 1320362-96-6 ]
[ 1320362-97-7 ]

Yield	Reaction Conditions	Operation in experiment
46%	With sodium carbonate;tetrakis(triphenylphosphine) palladium(0); In ethanol; water; toluene; at 95℃; for 2h;	Put in 7 mL of toluene, 3 mL of ethanol, and 3 mL of 20% by weight aqueous sodium carbonate solution were 0.73 g (1.5 mmol) of E7 and 0.40 g (1.8 mmol) of E8. Then, 0.21 g (0.18 mmol) of tetrakis ( triphenylphosphine ) palladium ( 0 ) was added, and the solution was heated to 95 degrees Celsius and was stirred for two hours. After cooling, water and toluene were added, the product was extracted with toluene, and the extract was dried with sodium sulfate. After the solvent was removed, the residue was purified by silica gel column chromatography (mobile phase: chloroform and heptane in a ratio of 1:7), thus yielding 0.35 g of E9 (yield: 46%).

Reference： [1]Patent: WO2011/96272,2011,A1 .Location in patent: Page/Page column 40-41

46
[ 1218905-11-3 ]
[ 30478-88-7 ]
[ 1351995-99-7 ]

Reference： [1]Organic Letters,2012,vol. 14,p. 346 - 349

47
[ 30478-88-7 ]
[ 1351996-21-8 ]

Reference： [1]Organic Letters,2012,vol. 14,p. 346 - 349

48
C₁₀H₉BrO₂ [ No CAS ]
[ 30478-88-7 ]
[ 90767-17-2 ]

Reference： [1]Journal of Organic Chemistry,2011,vol. 76,p. 9338 - 9343

49
[ 93-04-9 ]
[ 30478-88-7 ]

Reference： [1]Chemical Communications,2012,vol. 48,p. 5892 - 5894
[2]Angewandte Chemie - International Edition,2016,vol. 55,p. 7525 - 7529
Angew. Chem.,2016,vol. 55,p. 7651 - 7655,5
[3]Molecules,2020,vol. 25

50
[ 30478-88-7 ]
[ 342890-36-2 ]

Reference： [1]Chemical Communications,2012,vol. 48,p. 5892 - 5894

51
[ 30478-88-7 ]
[ 108-24-7 ]
2-acetoxy-3-bromonaphthalene [ No CAS ]

Reference： [1]Chemical Communications,2012,vol. 48,p. 5892 - 5894

52
[ 30478-88-7 ]
[(C₆H₅C₁₀H₆C₁₀H₅OCH₂NH)2(C₆H₅)2C₂H₂Fe]2O [ No CAS ]
(C₆H₅C₁₀H₆C₁₀H₅OCH₂NH)2(C₆H₅)2C₂H₂Fe(C₁₀H₆OBr) [ No CAS ]

Reference： [1]Chemical Communications,2012,vol. 48,p. 5823 - 5825

53
[ 30478-88-7 ]
[(C₆H₅C₁₀H₆C₁₀H₅OCH₂NH)2(C₆H₅)2C₂H₂FeOH]2 [ No CAS ]
(C₆H₅C₁₀H₆C₁₀H₅OCH₂NH)2(C₆H₅)2C₂H₂Fe(H₂O)(C₁₀H₆OBr) [ No CAS ]

Reference： [1]Chemical Communications,2012,vol. 48,p. 5823 - 5825

54
[ 30478-88-7 ]
[ 1374750-58-9 ]

Reference： [1]Journal of Organic Chemistry,2012,vol. 77,p. 4596 - 4610

55
[ 30478-88-7 ]
[ 100-39-0 ]
[ 1374750-63-6 ]

Reference： [1]Journal of Organic Chemistry,2012,vol. 77,p. 4596 - 4610
[2]Organic Letters,2018,vol. 20,p. 3911 - 3914

56
[ 30478-88-7 ]
[ 100-39-0 ]
[ 1374750-70-5 ]

Reference： [1]Journal of Organic Chemistry,2012,vol. 77,p. 4596 - 4610

57
[ 30478-88-7 ]
[ 10472-24-9 ]
C₁₇H₁₅BrO₄ [ No CAS ]

Reference： [1]Organic Letters,2012,vol. 14,p. 3324 - 3327

58
[ 109-99-9 ]
[ 30478-88-7 ]
[ 1416472-86-0 ]

Reference： [1]Synlett,2012,vol. 23,p. 2473 - 2476,4

59
[ 66086-33-7 ]
[ 30478-88-7 ]
[ 1422144-73-7 ]