[ CAS No. 118289-17-1 ] {[proInfo.proName]}

Name: 118289-17-1|2-Bromopyridine-4-carboxaldehyde|97%
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SKU: A148691
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Quality Control of [ 118289-17-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 118289-17-1 ]

SDS Specification

Alternatived Products of [ 118289-17-1 ]

Product Details of [ 118289-17-1 ]

CAS No. :	118289-17-1	MDL No. :	MFCD04039311
Formula :	C₆H₄BrNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RTWLIQFKXMWEJY-UHFFFAOYSA-N
M.W :	186.01	Pubchem ID :	2762991
Synonyms :

Calculated chemistry of [ 118289-17-1 ]

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	37.32
TPSA :	29.96 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.32
Log Po/w (XLOGP3) :	1.34
Log Po/w (WLOGP) :	1.66
Log Po/w (MLOGP) :	0.56
Log Po/w (SILICOS-IT) :	2.2
Consensus Log Po/w :	1.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.26
Solubility :	1.01 mg/ml ; 0.00544 mol/l
Class :	Soluble
Log S (Ali) :	-1.57
Solubility :	5.0 mg/ml ; 0.0269 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.83
Solubility :	0.278 mg/ml ; 0.00149 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.61

Safety of [ 118289-17-1 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 118289-17-1 ]

* 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.

Upstream synthesis route of [ 118289-17-1 ]
Downstream synthetic route of [ 118289-17-1 ]

[ 118289-17-1 ] Synthesis Path-Upstream 1~10

1
[ 118289-16-0 ]
[ 118289-17-1 ]

Reference： [1] Chemical and Pharmaceutical Bulletin, 1990, vol. 38, # 9, p. 2446 - 2458
[2] Journal of Medicinal Chemistry, 2010, vol. 53, # 2, p. 822 - 839
[3] Patent: US2005/54654, 2005, A1, . Location in patent: Page/Page column 36

2
[ 383426-36-6 ]
[ 118289-17-1 ]

Reference： [1] Tetrahedron Letters, 2001, vol. 42, # 39, p. 6815 - 6818
[2] Patent: WO2013/14170, 2013, A1, . Location in patent: Page/Page column 66; 67

3
[ 58530-53-3 ]
[ 68-12-2 ]
[ 118289-17-1 ]

Reference： [1] Patent: WO2009/77990, 2009, A1, . Location in patent: Page/Page column 83

4
[ 865449-19-0 ]
[ 118289-17-1 ]

Reference： [1] Tetrahedron Letters, 2005, vol. 46, # 36, p. 6033 - 6036

5
[ 4926-28-7 ]
[ 118289-17-1 ]

Reference： [1] Tetrahedron Letters, 2005, vol. 46, # 36, p. 6033 - 6036
[2] Tetrahedron Letters, 2001, vol. 42, # 39, p. 6815 - 6818
[3] Chemical and Pharmaceutical Bulletin, 1990, vol. 38, # 9, p. 2446 - 2458

6
[ 695-34-1 ]
[ 118289-17-1 ]

Reference： [1] Tetrahedron Letters, 2005, vol. 46, # 36, p. 6033 - 6036
[2] Chemical and Pharmaceutical Bulletin, 1990, vol. 38, # 9, p. 2446 - 2458

7
[ 461-87-0 ]
[ 118289-17-1 ]

Reference： [1] Tetrahedron Letters, 2001, vol. 42, # 39, p. 6815 - 6818

8
[ 66572-56-3 ]
[ 118289-17-1 ]

Reference： [1] Chemical and Pharmaceutical Bulletin, 1990, vol. 38, # 9, p. 2446 - 2458

9
[ 118289-17-1 ]
[ 118289-16-0 ]

Yield	Reaction Conditions	Operation in experiment
90%	With sodium tetrahydroborate In methanol at 0 - 20℃; for 1 h; Inert atmosphere	To a solution of 2-bromopyridine-4-carbaldehyde (20 g, 107.52 mmol) in MeOH (150 mL) was added portion wise sodium borohydride (12.0 g, 322.56 mmol) at 0° C. under inert atmosphere. The mixture was stirred at RT for 1 h. Saturated NH₄Cl solution was added followed by extraction with EtOAc (3*200 mL). The combined organic layers were dried (Na₂SO₄) and evaporated in vacuo to obtain i (18.0 g, 90percent). ¹H NMR (DMSO-d₆, 400 MHz): δ 8.30 (d, J=4.8 Hz, 1H), 7.54 (s, 1H), 7.35 (d, J=4.8 Hz, 1H), 5.55 (t, J=6.0 Hz, 1H) and 4.53-4.54 (d, J=5.6 Hz, 2H).

Reference： [1] Patent: US2013/252938, 2013, A1, . Location in patent: Paragraph 0506
[2] Patent: WO2009/77990, 2009, A1, . Location in patent: Page/Page column 83-84

10
[ 118289-17-1 ]
[ 83004-14-2 ]

Reference： [1] Patent: US2013/252938, 2013, A1,

[ 118289-17-1 ] Synthesis Path-Downstream 1~88

1
[ 118289-16-0 ]
[ 118289-17-1 ]

Yield	Reaction Conditions	Operation in experiment
	With manganese(IV) oxide; In dichloromethane; at 20℃; for 54h;	149 g (1714 mmol) of manganese dioxide is added in measured quantities to 28.0 g (148.9 mmol) of 2-bromo-4-hydroxymethyl-pyridine in 500 ml of dichloromethane within 6 hours. Then, stirring is continued at room temperature for 48 hours. It is suctioned off over Celite and concentrated by evaporation. 16.4 g of solidifying white oil accumulates.

Reference： [1]Chemical and Pharmaceutical Bulletin,1990,vol. 38,p. 2446 - 2458
[2]Journal of Medicinal Chemistry,2010,vol. 53,p. 822 - 839
[3]Patent: US2005/54654,2005,A1 .Location in patent: Page/Page column 36

2
[ 110-89-4 ]
[ 118289-17-1 ]
[ 88046-02-0 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 5325 - 5329

3
[ 695-34-1 ]
[ 118289-17-1 ]

Reference： [1]Tetrahedron Letters,2005,vol. 46,p. 6033 - 6036
[2]Chemical and Pharmaceutical Bulletin,1990,vol. 38,p. 2446 - 2458

4
[ 4926-28-7 ]
[ 118289-17-1 ]

Reference： [1]Tetrahedron Letters,2005,vol. 46,p. 6033 - 6036
[2]Chemical and Pharmaceutical Bulletin,1990,vol. 38,p. 2446 - 2458
[3]Tetrahedron Letters,2001,vol. 42,p. 6815 - 6818

5
[ 118289-17-1 ]
Hydroxy-[2-((S)-1-phenyl-ethylamino)-pyridin-4-yl]-methanesulfonic acid; compound with GENERIC INORGANIC NEUTRAL COMPONENT [ No CAS ]

Reference： [1]Tetrahedron Letters,2001,vol. 42,p. 6815 - 6818

6
[ 118289-17-1 ]
[ 339155-04-3 ]

Reference： [1]Journal of Materials Chemistry,2001,vol. 11,p. 493 - 502

7
[ 118289-17-1 ]
[ 339155-05-4 ]

Reference： [1]Journal of Materials Chemistry,2001,vol. 11,p. 493 - 502

8
[ 118289-17-1 ]
diazodi{4-(2,2'-bipyridyl)}methane [ No CAS ]

Reference： [1]Journal of Materials Chemistry,2001,vol. 11,p. 493 - 502

9
[ 118289-17-1 ]
(bis-[2,2']bipyridinyl-4-yl-methylene)-hydrazine [ No CAS ]

Reference： [1]Journal of Materials Chemistry,2001,vol. 11,p. 493 - 502

10
[ 118289-17-1 ]
[ 186461-90-5 ]

Reference： [1]Journal of Medicinal Chemistry,1999,vol. 42,p. 1293 - 1305
[2]Journal of Medicinal Chemistry,1999,vol. 42,p. 1088 - 1099
[3]Tetrahedron Letters,1998,vol. 39,p. 1377 - 1380

11
[ 118289-17-1 ]
2,3-bis(methoxycarbonyl)-1-(2-bromo-4-pyridyl)-6,7-dimethoxy-1,4-epoxy-1,2,3,4-tetrahydronaphthalene [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1999,vol. 42,p. 1293 - 1305
[2]Journal of Medicinal Chemistry,1999,vol. 42,p. 1088 - 1099
[3]Tetrahedron Letters,1998,vol. 39,p. 1377 - 1380

12
[ 118289-17-1 ]
[ 222529-45-5 ]