[ CAS No. 13750-81-7 ] {[proInfo.proName]}

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2D 3D

Structure of 13750-81-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 13750-81-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 13750-81-7 ]

SDS Specification

Alternatived Products of [ 13750-81-7 ]

Product Details of [ 13750-81-7 ]

CAS No. :	13750-81-7	MDL No. :	MFCD01321308
Formula :	C₅H₆N₂O	Boiling Point :	-
Linear Structure Formula :	CH₃(C₃H₂N₂)CHO	InChI Key :	UEBFLTZXUXZPJO-UHFFFAOYSA-N
M.W :	110.11	Pubchem ID :	139575
Synonyms :

Calculated chemistry of [ 13750-81-7 ] Expand+

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	28.88
TPSA :	34.89 ?2

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) :	-7.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.65
Log Po/w (XLOGP3) :	-0.19
Log Po/w (WLOGP) :	0.23
Log Po/w (MLOGP) :	-1.03
Log Po/w (SILICOS-IT) :	0.5
Consensus Log Po/w :	0.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.8
Solubility :	17.5 mg/ml ; 0.159 mol/l
Class :	Very soluble
Log S (Ali) :	-0.09
Solubility :	90.2 mg/ml ; 0.819 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.68
Solubility :	22.8 mg/ml ; 0.207 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.05

Safety of [ 13750-81-7 ]

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 [ 13750-81-7 ]

* 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 [ 13750-81-7 ]

[ 13750-81-7 ] Synthesis Path-Upstream 1~2

1
[ 616-47-7 ]
[ 67-56-1 ]
[ 68-12-2 ]
[ 62366-53-4 ]
[ 13750-81-7 ]

Yield	Reaction Conditions	Operation in experiment
79%	Stage #1: With n-butyllithium In tetrahydrofuran; hexane at -78℃; for 0.5 h; Stage #2: at -78 - 20℃; for 2 h;	General procedure: n-BuLi (1.67 M solution in hexane, 1.3 mL, 2.2 mmol) was added dropwise into a solution of p-bromoanisole (383 mg, 2.0 mmol) in THF (3 mL) at -78 °C for 30 min. Then, DMF (0.22 mL, 2.2 mmol) was added to the mixture and the obtained mixture was stirred at rt. After 2 h at the same temperature, THF was removed. Then, MeOH (3 mL) was added to the residue and the mixture was stirred at room temperature. After 30 min, I₂ (1523 mg, 6 mmol) and K₂CO₃ (829 mg, 6 mmol) were added at 0 °C and the obtained mixture was stirred for 22 h at rt. The reaction mixture was quenched with satd aq Na₂SO₃ (5 mL) and was extracted with CHCl₃ (3.x.20 mL). The organic layer was washed with brine and dried over Na₂SO₄ to provide methyl 4-methoxy-1-benzoate in 82percent yield. If necessary, the product was purified by short column chromatography (SiO₂:hexane:EtOAc=9:1) to give pure methyl 4-methoxybenzoate as a colorless oil.

Reference： [1] Tetrahedron, 2012, vol. 68, # 24, p. 4701 - 4709

2
[ 13750-81-7 ]
[ 78667-04-6 ]

Reference： [1] Tetrahedron, 1996, vol. 52, # 48, p. 15171 - 15188
[2] Patent: US2012/322722, 2012, A1,

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Technical Information

? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Bucherer-Bergs Reaction ? Clemmensen Reduction ? Complex Metal Hydride Reductions ? Corey-Chaykovsky Reaction ? Corey-Fuchs Reaction ? Fischer Indole Synthesis ? Grignard Reaction ? Hantzsch Dihydropyridine Synthesis ? Henry Nitroaldol Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Julia-Kocienski Olefination ? Knoevenagel Condensation ? Leuckart-Wallach Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Mukaiyama Aldol Reaction ? Nozaki-Hiyama-Kishi Reaction ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Amines ? Prins Reaction ? Reactions of Aldehydes and Ketones ? Reactions of Amines ? Reformatsky Reaction ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Stetter Reaction ? Stobbe Condensation ? Tebbe Olefination ? Ugi Reaction ? Wittig Reaction ? Wolff-Kishner Reduction

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[ 13750-81-7 ]

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[ 13750-81-7 ]

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P320
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P321
P322
P330	Rinse mouth.
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P342	If experiencing respiratory symptoms:
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P351	Rinse cautiously with water for several minutes.
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P361	Remove/Take off immediately all contaminated clothing.
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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.
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:
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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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P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
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H200	Unstable explosive
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H401	Toxic to aquatic life
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[ CAS No. 13750-81-7 ] {[proInfo.proName]}

Quality Control of [ 13750-81-7 ]

Related Doc. of [ 13750-81-7 ]

Product Details of [ 13750-81-7 ]

Calculated chemistry of [ 13750-81-7 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 13750-81-7 ]

Application In Synthesis of [ 13750-81-7 ]

[ 13750-81-7 ] Synthesis Path-Upstream 1~2

Technical Information

Related Functional Groups of [ 13750-81-7 ]

Aldehydes

Related Parent Nucleus of [ 13750-81-7 ]

Imidazoles

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 13750-81-7 ]

Related Parent Nucleus of
[ 13750-81-7 ]