109613-93-6|3,4-Dimethoxypyridine| Ambeed

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Quality Control of [ 109613-93-6 ] Purity: 97% SDS Specification

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Product Details of [ 109613-93-6 ]

CAS No. :	109613-93-6
Formula :	C₇H₉NO₂
M.W :	139.15
SMILES Code :	COC1=C(OC)C=NC=C1
MDL No. :	MFCD04037427
InChI Key :	OSSPPRKJEQZZQH-UHFFFAOYSA-N
Pubchem ID :	820376

Safety of [ 109613-93-6 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H302-H315-H319-H335
Precautionary Statements:	P261-P305+P351+P338

Computational Chemistry of [ 109613-93-6 ] Show Less

Physicochemical Properties

Num. heavy atoms	10
Num. arom. heavy atoms	6
Fraction Csp3	0.29
Num. rotatable bonds	2
Num. H-bond acceptors	3.0
Num. H-bond donors	0.0
Molar Refractivity	37.22
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	31.35 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	1.77
Log P_o/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry	0.79
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	1.1
Log P_o/w (MLOGP)? MLOGP: Topological method implemented from Moriguchi I. et al. 1992 Chem. Pharm. Bull. Moriguchi I. et al. 1994 Chem. Pharm. Bull. Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.	-0.13
Log P_o/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	1.32
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	0.97

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-1.51
Solubility	4.28 mg/ml ; 0.0307 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Very soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-1.03
Solubility	13.0 mg/ml ; 0.0935 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Very soluble
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	-2.25
Solubility	0.779 mg/ml ; 0.0056 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble

Pharmacokinetics

GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg	High
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg	Yes
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) and tested on 415 molecules (test set) 10-fold CV: ACC=0.72 / AUC=0.77 External: ACC=0.88 / AUC=0.94	No
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.83 / AUC=0.90 External: ACC=0.84 / AUC=0.91	No
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.80 / AUC=0.86 External: ACC=0.80 / AUC=0.87	No
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) and tested on 2075 molecules (test set) 10-fold CV: ACC=0.78 / AUC=0.85 External: ACC=0.71 / AUC=0.81	No
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) and tested on 1068 molecules (test set) 10-fold CV: ACC=0.79 / AUC=0.85 External: ACC=0.81 / AUC=0.87	No
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) and tested on 2579 molecules (test set) 10-fold CV: ACC=0.77 / AUC=0.85 External: ACC=0.78 / AUC=0.86	No
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from Potts RO and Guy RH. 1992 Pharm. Res.	-6.59 cm/s

Druglikeness

Lipinski? Lipinski (Pfizer) filter: implemented from Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev. MW ≤ 500 MLOGP ≤ 4.15 N or O ≤ 10 NH or OH ≤ 5	0.0
Ghose? Ghose filter: implemented from Ghose AK. et al. 1999 J. Comb. Chem. 160 ≤ MW ≤ 480 -0.4 ≤ WLOGP ≤ 5.6 40 ≤ MR ≤ 130 20 ≤ atoms ≤ 70	None
Veber? Veber (GSK) filter: implemented from Veber DF. et al. 2002 J. Med. Chem. Rotatable bonds ≤ 10 TPSA ≤ 140	0.0
Egan? Egan (Pharmacia) filter: implemented from Egan WJ. et al. 2000 J. Med. Chem. WLOGP ≤ 5.88 TPSA ≤ 131.6	0.0
Muegge? Muegge (Bayer) filter: implemented from Muegge I. et al. 2001 J. Med. Chem. 200 ≤ MW ≤ 600 -2 ≤ XLOGP ≤ 5 TPSA ≤ 150 Num. rings ≤ 7 Num. carbon > 4 Num. heteroatoms > 1 Num. rotatable bonds ≤ 15 H-bond acc. ≤ 10 H-bond don. ≤ 5	1.0
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat implemented from Martin YC. 2005 J. Med. Chem.	0.55

Medicinal Chemistry

PAINS? Pan Assay Interference Structures: implemented from Baell JB. & Holloway GA. 2010 J. Med. Chem.	0.0 alert
Brenk? Structural Alert: implemented from Brenk R. et al. 2008 ChemMedChem	0.0 alert: heavy_metal
Leadlikeness? Leadlikeness: implemented from Teague SJ. 1999 Angew. Chem. Int. Ed. 250 ≤ MW ≤ 350 XLOGP ≤ 3.5 Num. rotatable bonds ≤ 7	No; 1 violation:MW<1.0
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties, trained on 12'782'590 molecules and tested on 40 external molecules (r² = 0.94)	1.68

Application In Synthesis of [ 109613-93-6 ]

* 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 [ 109613-93-6 ]

[ 109613-93-6 ] Synthesis Path-Downstream 1~35

1
[ 186581-53-3 ]
[ 153199-54-3 ]
[ 109613-93-6 ]

References: [1]Tetrahedron,1993,vol. 49,p. 8373 - 8380.
[2]Journal of Antibiotics,1998,vol. 51,p. 1113 - 1116.

2
[ 2591-86-8 ]
[ 109613-93-6 ]
3,4-dimethoxy-2-formylpyridine [ No CAS ]

References: [1]Tetrahedron,1993,vol. 49,p. 8373 - 8380.

3
[ 109613-93-6 ]
[ 75-77-4 ]
3,4-dimethoxy-2-(trimethylsilyl)pyridine [ No CAS ]

References: [1]Tetrahedron,1993,vol. 49,p. 8373 - 8380.

4
[ 109613-93-6 ]
[ 100-52-7 ]
1-(3,4-dimethoxy-2-pyridyl)phenylmethanol [ No CAS ]

References: [1]Tetrahedron,1993,vol. 49,p. 8373 - 8380.

5
[ 109613-93-6 ]
[ 75-07-0 ]
1-(3,4-dimethoxy-2-pyridyl)ethanol [ No CAS ]

References: [1]Tetrahedron,1993,vol. 49,p. 8373 - 8380.

6
[ 109613-93-6 ]
[ 68-12-2 ]
3,4-dimethoxy-2-formylpyridine [ No CAS ]

References: [1]Tetrahedron,1993,vol. 49,p. 8373 - 8380.

7
[ 109613-93-6 ]
[ 109-94-4 ]
3,4-dimethoxy-2-formylpyridine [ No CAS ]

References: [1]Tetrahedron,1993,vol. 49,p. 8373 - 8380.

8
[ 109613-93-6 ]
[ 74-88-4 ]
[ 107512-35-6 ]

References: [1]Tetrahedron,1993,vol. 49,p. 8373 - 8380.

9
[ 109613-93-6 ]
[ 104819-52-5 ]

References: [1]Tetrahedron,1993,vol. 49,p. 8373 - 8380.

10
[ 109613-93-6 ]
[ 153199-59-8 ]

References: [1]Tetrahedron,1993,vol. 49,p. 8373 - 8380.
[2]Tetrahedron Letters,2011,vol. 52,p. 2246 - 2249.

11
[ 109613-93-6 ]
2-deuterio-3,4-dimethoxypyridine [ No CAS ]

References: [1]Tetrahedron,1993,vol. 49,p. 8373 - 8380.

12
[ 101664-59-9 ]
[ 109613-93-6 ]
[ 101664-55-5 ]

References: [1]Liebigs Annalen der Chemie,1987,p. 857 - 862.

13
[ 109-04-6 ]
[ 109613-93-6 ]
[ 173289-69-5 ]

References: [1]Journal of Organic Chemistry,1996,vol. 61,p. 1673 - 1676.

14
[ 109613-93-6 ]
[ 220089-79-2 ]
[ 220089-80-5 ]

References: [1]Tetrahedron Letters,1998,vol. 39,p. 9335 - 9338.

15
[ 109613-93-6 ]
[ 124-38-9 ]
[ 220437-83-2 ]

References: [1]Journal of Antibiotics,1998,vol. 51,p. 1113 - 1116.

16
[ 186581-53-3 ]
3-methoxy-pyridin-4-ol trihydrate [ No CAS ]
[ 109613-93-6 ]

References: [1]Recueil des Travaux Chimiques des Pays-Bas,1950,vol. 69,p. 37,44.

17
[ 109613-93-6 ]
methyl-(3-hydroxy-4-methoxypicolinyl)serine [ No CAS ]

References: [1]Journal of Antibiotics,1998,vol. 51,p. 1113 - 1116.

18
[ 109613-93-6 ]
[ 220437-84-3 ]

References: [1]Journal of Antibiotics,1998,vol. 51,p. 1113 - 1116.

19
[ 109613-93-6 ]
[ 188048-45-5 ]

References: [1]Tetrahedron Letters,1998,vol. 39,p. 9335 - 9338.

20
[ 109613-93-6 ]
[ 220089-83-8 ]

References: [1]Tetrahedron Letters,1998,vol. 39,p. 9335 - 9338.

21
[ 109613-93-6 ]
[ 220089-77-0 ]

References: [1]Tetrahedron Letters,1998,vol. 39,p. 9335 - 9338.

22
[ 109613-93-6 ]
[ 220089-84-9 ]

References: [1]Tetrahedron Letters,1998,vol. 39,p. 9335 - 9338.

23
[ 109613-93-6 ]
[ 220089-82-7 ]

References: [1]Tetrahedron Letters,1998,vol. 39,p. 9335 - 9338.

24
[ 109613-93-6 ]
3,4-dimethoxy-5-methyl-2,2'-bipyridine [ No CAS ]

References: [1]Journal of Organic Chemistry,1996,vol. 61,p. 1673 - 1676.

25
[ 109613-93-6 ]
[ 173289-63-9 ]

References: [1]Journal of Organic Chemistry,1996,vol. 61,p. 1673 - 1676.

26
[ 109613-93-6 ]
[ 173289-58-2 ]

References: [1]Journal of Organic Chemistry,1996,vol. 61,p. 1673 - 1676.

27
[ 109613-93-6 ]
[ 173289-57-1 ]

References: [1]Journal of Organic Chemistry,1996,vol. 61,p. 1673 - 1676.

28
[ 109613-93-6 ]
[ 173289-68-4 ]

References: [1]Journal of Organic Chemistry,1996,vol. 61,p. 1673 - 1676.

29
[ 109613-93-6 ]
6-deuterio-3,4-dimethoxy-2,2'-bipyridine [ No CAS ]

References: [1]Journal of Organic Chemistry,1996,vol. 61,p. 1673 - 1676.

30
[ 109613-93-6 ]
5-deuterio-3,4-dimethoxy-2,2'-bipyridine [ No CAS ]

References: [1]Journal of Organic Chemistry,1996,vol. 61,p. 1673 - 1676.

31
[ 109613-93-6 ]
5,6-dibromo-3,4-dimethoxy-2,2'-bipyridine [ No CAS ]

References: [1]Journal of Organic Chemistry,1996,vol. 61,p. 1673 - 1676.

32
[ 109613-93-6 ]
5,6-diiodo-3,4-dimethoxy-2,2'-bipyridine [ No CAS ]

References: [1]Journal of Organic Chemistry,1996,vol. 61,p. 1673 - 1676.

33
[ 109613-93-6 ]
5-iodo-6-formyl-3,4-dimethoxy-2,2'-bipyridine [ No CAS ]

References: [1]Journal of Organic Chemistry,1996,vol. 61,p. 1673 - 1676.

34
[ 109613-93-6 ]
caerulomycin C [ No CAS ]

References: [1]Journal of Organic Chemistry,1996,vol. 61,p. 1673 - 1676.

35
[ 109613-93-6 ]
3,4-dimethoxy-5-(trimethylsilyl)-2,2'-bipyridine [ No CAS ]

References: [1]Journal of Organic Chemistry,1996,vol. 61,p. 1673 - 1676.

Historical Records

Technical Information

• Nomenclature of Ethers • Preparation of Amines • Preparation of Ethers • Reactions of Ethers

Related Functional Groups of
[ 109613-93-6 ]

Ethers

A274716 [7295-76-3]

3-Methoxypyridine

Similarity: 0.84

A102780 [620-08-6]

4-Methoxypyridine

Similarity: 0.82

A119484 [2176-45-6]

3-Phenoxypyridine

Similarity: 0.82

A220345 [18677-48-0]

3,5-Dimethoxypyridine

Similarity: 0.82

A136172 [109345-94-0]

5-Methoxypyridin-3-ol

Similarity: 0.80

Related Parent Nucleus of
[ 109613-93-6 ]

Pyridines

A568217 [10182-48-6]

Pyridine-3,4-diol

Similarity: 0.89

A274716 [7295-76-3]

3-Methoxypyridine

Similarity: 0.84

A102780 [620-08-6]

4-Methoxypyridine

Similarity: 0.82

A119484 [2176-45-6]

3-Phenoxypyridine

Similarity: 0.82

A220345 [18677-48-0]

3,5-Dimethoxypyridine

Similarity: 0.82

Precautionary Statements-General
Code	Phrase
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P102	Keep out of reach of children.
P103	Read label before use
Prevention
Code	Phrase
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Response
Code	Phrase
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P321
P322
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P378
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P391	Collect spillage. Hazardous to the aquatic environment
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P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
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P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
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Storage
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P401
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P402 + P404	Store in a dry place. Store in a closed container.
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Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
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H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
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Health hazards
Code	Phrase
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H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
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H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
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H314	Causes severe skin burns and eye damage
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H316	Causes mild skin irritation
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H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
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H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
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H340	May cause genetic defects
H341	Suspected of causing genetic defects
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H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
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

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CAS No.: 109613-93-6

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