[ CAS No. 2104-19-0 ] {[proInfo.proName]}

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2D 3D

Structure of 2104-19-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2104-19-0 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 2104-19-0 ]

SDS Specification

Alternatived Products of [ 2104-19-0 ]

Product Details of [ 2104-19-0 ]

CAS No. :	2104-19-0	MDL No. :	MFCD00004431
Formula :	C₁₀H₁₈O₄	Boiling Point :	-
Linear Structure Formula :	HOCO(CH₂)₇CO₂CH₃	InChI Key :	VVWPSAPZUZXYCM-UHFFFAOYSA-N
M.W :	202.25	Pubchem ID :	75009
Synonyms :		Chemical Name :	Monomethyl Azelate

Calculated chemistry of [ 2104-19-0 ] Expand+

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	9
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.24
TPSA :	63.6 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.16
Log Po/w (XLOGP3) :	2.1
Log Po/w (WLOGP) :	1.97
Log Po/w (MLOGP) :	1.55
Log Po/w (SILICOS-IT) :	1.86
Consensus Log Po/w :	1.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.82
Solubility :	3.04 mg/ml ; 0.015 mol/l
Class :	Very soluble
Log S (Ali) :	-3.07
Solubility :	0.174 mg/ml ; 0.000859 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.17
Solubility :	1.37 mg/ml ; 0.00678 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.78

Safety of [ 2104-19-0 ]

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

Application In Synthesis of [ 2104-19-0 ]

* 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 [ 2104-19-0 ]

[ 2104-19-0 ] Synthesis Path-Downstream 1~2

1
[ 2104-19-0 ]
[ 3788-56-5 ]

Yield	Reaction Conditions	Operation in experiment
99%	With sodium tetrahydroborate; water; In 1,4-dioxane; at 25℃;	To a solution of 9-methoxy-9-oxononanoic acid (1) (2.0 g, 9.89 mmol, 1.0 eq) in dioxane/water (v/v, 25mL/25 mL) was added NaBH4 (2.6 g, 70.27 mmol, 7.0 eq) in portions. The reaction mixture was stirred at 25 C for one night. Then the mixture was quenched by IN aqueous solution of hydrochloric acid at 0 C and extracted with dichloromethane (3 x 30 mL). The organic layers were dried over anhydrous Na2SC>4 and concentrated to give 9-hydroxynonanoic acid (2) (2.0 g, 99%) which was used directly to next step without purification. [0133] Step 2 -hydroxynonanoate reflux, 5 h, 46%

Reference： [1]Patent: WO2017/106803,2017,A1 .Location in patent: Paragraph 0131; 0312
[2]Journal of Organic Chemistry,2010,vol. 75,p. 5334 - 5336

2
[ 2104-19-0 ]
[ 1197159-91-3 ]
C₂₇H₃₈N₆O₅ [ No CAS ]

Reference： [1]Bulletin of the Korean Chemical Society,2016,vol. 37,p. 42 - 47

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Isomers

Technical Information

? Acyl Group Substitution ? Arndt-Eistert Homologation ? Bouveault-Blanc Reduction ? Catalytic Hydrogenation ? Complex Metal Hydride Reductions ? Ester Cleavage ? Heat of Combustion ? Hunsdiecker-Borodin Reaction ? Passerini Reaction ? Preparation of Amines ? Preparation of Carboxylic Acids ? Reactions of Amines ? Reactions of Carboxylic Acids ? Reactions with Organometallic Reagents ? Schmidt Reaction ? Specialized Acylation Reagents-Carbodiimides and Related Reagents ? Specialized Acylation Reagents-Ketenes ? Ugi Reaction

Historical Records

Related Functional Groups of
[ 2104-19-0 ]

Aliphatic Chain Hydrocarbons

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P321
P322
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P342	If experiencing respiratory symptoms:
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P361	Remove/Take off immediately all contaminated clothing.
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P378
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P391	Collect spillage. Hazardous to the aquatic environment
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P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
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.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
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.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
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P401
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H200	Unstable explosive
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H202	Explosive; severe projection hazard
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H240	Heating may cause an explosion
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Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
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H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
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H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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[ CAS No. 2104-19-0 ] {[proInfo.proName]}

Quality Control of [ 2104-19-0 ]

Related Doc. of [ 2104-19-0 ]

Product Details of [ 2104-19-0 ]

Calculated chemistry of [ 2104-19-0 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 2104-19-0 ]

Application In Synthesis of [ 2104-19-0 ]

[ 2104-19-0 ] Synthesis Path-Downstream 1~2

Technical Information

Related Functional Groups of [ 2104-19-0 ]

Aliphatic Chain Hydrocarbons

Esters

Carboxylic Acids

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 2104-19-0 ]