[ CAS No. 90764-84-4 ]

Name: 90764-84-4|4,6-Dimethoxypicolinic acid|95%
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Quality Control of [ 90764-84-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 90764-84-4 ]

SDS Specification

Alternatived Products of [ 90764-84-4 ]

Product Details of [ 90764-84-4 ]

CAS No. :	90764-84-4	MDL No. :	MFCD18255876
Formula :	C₈H₉NO₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OCOFPEDHFWODKY-UHFFFAOYSA-N
M.W :	183.16 g/mol	Pubchem ID :	23002395
Synonyms :

Calculated chemistry of [ 90764-84-4 ]

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.18
TPSA :	68.65 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) :	-6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.57
Log Po/w (XLOGP3) :	0.99
Log Po/w (WLOGP) :	0.8
Log Po/w (MLOGP) :	-1.19
Log Po/w (SILICOS-IT) :	0.73
Consensus Log Po/w :	0.58

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.74
Solubility :	3.31 mg/ml ; 0.0181 mol/l
Class :	Very soluble
Log S (Ali) :	-2.02
Solubility :	1.75 mg/ml ; 0.00955 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.65
Solubility :	4.06 mg/ml ; 0.0222 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.06

Safety of [ 90764-84-4 ]

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 [ 90764-84-4 ]

* 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 [ 90764-84-4 ]

[ 90764-84-4 ] Synthesis Path-Downstream 1~3

2
[ 57683-71-3 ]
[ 90764-84-4 ]
[ 204378-19-8 ]

Yield	Reaction Conditions	Operation in experiment
75.6%		Synthesis Example 8 Synthesis of 2-[[[(4,6-Dimethoxypyridin-2-yl)carbonyl]-amino]sulfonyl]benzoic Acid Methyl Ester [Compound (I-257)] Using 2-methoxycarbonylbenzenesulfonamide [Compound (III-3)] (0.106 g, 0.49 mmol) and <strong>[90764-84-4]4,6-dimethoxypicolinic acid</strong> [Compound (II-77)] (0.09 g, 0.49 mmol), the Compound (I-257) was synthesised according to the process of Synthesis Example 3. White solid, yield: 0.14 g, percent yield: 75.6%, m.p.: 156-158 C. IR KBr cm-1: 1728, 1617, 1473, 1392, 1347, 1293, 1182. 1H-NMR (60 MHz, CDCl3, delta): 3.73 (3H, s, OCH3 or COOCH3), 3.9 (3H, s, OCH3 or COOCH3), 4.0 (3H, s, OCH3), 6.3 (1H, d, J=2 Hz, pyridine ring H), 7.2 (1H, d, J=2 Hz, pyridine ring H), 7.5-7.8 (3H, m, aromatic ring H), 8.1-8.5 (1H, m, aromatic ring H), NH indistinctness.

Reference： [1]Patent: US6610853,2003,B1

3
[ 65873-70-3 ]
[ 90764-84-4 ]

Yield	Reaction Conditions	Operation in experiment
70.5%		(2) Synthesis of 4,6-dimethoxypicolinic acid [Compound (II-77)] Using 4,6-dimethoxypicolinic acid methyl ester [Compound (V-77)] (0.148 g, 0.75 mmol), the Compound (II-77) was synthesised according to the process of Synthesis Example 20 (3). White solid, m.p.: 145-148 C., yield: 0.0966 g, percent yield: 70.5%. IR KBr cm-1: 1701, 1620, 1473, 1296, 1218. 1H-NMR (60 MHz, d6-DMSO, delta): 3.75 (3H, OCH3), 3.80 (3H, s, OCH3), 6.4 (1H, d, J=2 Hz, pyridine ring H), 7.1 (1H, d, J=2 Hz, pyridine ring H), COOH indistinctness.

Reference： [1]Patent: US6610853,2003,B1

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P337 + P313	IF eye irritation persists: Get medical advice/attention.
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H200	Unstable explosive
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H202	Explosive; severe projection hazard
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Environmental hazards
Code	Phrase
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H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 90764-84-4 ]

Quality Control of [ 90764-84-4 ]

Related Doc. of [ 90764-84-4 ]

Product Details of [ 90764-84-4 ]

Calculated chemistry of [ 90764-84-4 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 90764-84-4 ]

Application In Synthesis of [ 90764-84-4 ]

[ 90764-84-4 ] Synthesis Path-Downstream 1~3

Related Functional Groups of [ 90764-84-4 ]

Ethers

Carboxylic Acids

Related Parent Nucleus of [ 90764-84-4 ]

Pyridines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 90764-84-4 ]

Related Parent Nucleus of
[ 90764-84-4 ]