[ CAS No. 1214385-51-9 ]

Name: 1214385-51-9|5-Bromo-6-hydroxypicolinic acid|97%
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Quality Control of [ 1214385-51-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1214385-51-9 ]

SDS Specification

Alternatived Products of [ 1214385-51-9 ]

Product Details of [ 1214385-51-9 ]

CAS No. :	1214385-51-9	MDL No. :	MFCD13185807
Formula :	C₆H₄BrNO₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YVVISLCKIQNUDL-UHFFFAOYSA-N
M.W :	218.00 g/mol	Pubchem ID :	66570682
Synonyms :

Calculated chemistry of [ 1214385-51-9 ]

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	40.92
TPSA :	70.42 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.97
Log Po/w (XLOGP3) :	1.38
Log Po/w (WLOGP) :	1.25
Log Po/w (MLOGP) :	-0.52
Log Po/w (SILICOS-IT) :	0.96
Consensus Log Po/w :	0.81

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.4
Solubility :	0.871 mg/ml ; 0.00399 mol/l
Class :	Soluble
Log S (Ali) :	-2.46
Solubility :	0.752 mg/ml ; 0.00345 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.68
Solubility :	4.52 mg/ml ; 0.0207 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.6

Safety of [ 1214385-51-9 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 1214385-51-9 ]

* 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 [ 1214385-51-9 ]
Downstream synthetic route of [ 1214385-51-9 ]

[ 1214385-51-9 ] Synthesis Path-Upstream 1~1

1
[ 19621-92-2 ]
[ 1214385-51-9 ]

Yield	Reaction Conditions	Operation in experiment
99%	at 80℃; for 16 h;	Bromine (115 g, 720 mmol) was added drop-wise to a suspension of 6-oxo-1,6-dihydropyridine-2-carboxylic acid (25 g, 180 mmol) in acetic acid (400 mL). The reaction mixture was heated to 80° C. for 16 hours, whereupon it was concentrated to dryness under reduced pressure. The residue was triturated with tert-butyl methyl ether (200 mL) and filtered; the filter cake was washed with tert-butyl methyl ether (3×100 mL) to provide the product as a gray solid. Yield: 39.0 g, 179 mmol, 99percent. ¹H NMR (400 MHz, DMSO-d₆) δ 8.03 (d, J=7.3 Hz, 1H), 6.83 (d, J=7.3 Hz, 1H).

Reference： [1] Patent: US2016/222007, 2016, A1, . Location in patent: Paragraph 0354; 0355