[ CAS No. 1701-71-9 ] {[proInfo.proName]}

Name: 1701-71-9|1-(Pyridin-4-yl)butan-1-one|95%
Brand: Ambeed
SKU: A815834
Rating: 91 (30 reviews)

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DV 2D 3D

3d Animation Molecule Structure of 1701-71-9

Structure of 1701-71-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1701-71-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1701-71-9 ]

SDS Specification

Alternatived Products of [ 1701-71-9 ]

Product Details of [ 1701-71-9 ]

CAS No. :	1701-71-9	MDL No. :	MFCD01656361
Formula :	C₉H₁₁NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FHHKAXDNIISDHM-UHFFFAOYSA-N
M.W :	149.19	Pubchem ID :	15551
Synonyms :

Calculated chemistry of [ 1701-71-9 ]

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.05
TPSA :	29.96 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.75
Log Po/w (XLOGP3) :	1.13
Log Po/w (WLOGP) :	2.06
Log Po/w (MLOGP) :	0.78
Log Po/w (SILICOS-IT) :	2.31
Consensus Log Po/w :	1.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.68
Solubility :	3.1 mg/ml ; 0.0208 mol/l
Class :	Very soluble
Log S (Ali) :	-1.35
Solubility :	6.62 mg/ml ; 0.0444 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.15
Solubility :	0.106 mg/ml ; 0.000708 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.17

Safety of [ 1701-71-9 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 1701-71-9 ]

* 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.

Downstream synthetic route of [ 1701-71-9 ]

[ 1701-71-9 ] Synthesis Path-Downstream 1~29

1
[ 872-85-5 ]
[ 108-03-2 ]
[ 1701-71-9 ]

Reference： [1]Bulletin of the Academy of Sciences of the USSR Division of Chemical Science,1991,vol. 40,p. 366 - 372
Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya,1991,p. 426 - 433

2
[ 100-48-1 ]
[ 927-77-5 ]
[ 1701-71-9 ]

Reference： [1]Journal of Pharmaceutical Sciences,1980,vol. 69,p. 850 - 851

3
[ 1701-71-9 ]
[ 129593-83-5 ]
[ 129593-93-7 ]

Reference： [1]Journal of Medicinal Chemistry,1990,vol. 33,p. 2870 - 2875

Yield	Reaction Conditions	Operation in experiment
		EXAMPLE 39 Preparation of The titled compound was synthesised using 4-pentanoylpyridine as the starting material following the procedures described in Example 1, except that 3-fluorophenylhydrazine was substituted for 4-fluorophenylhydrazine. 4-Butanoylpyridine and 4-pentanoylpyridine both can be synthesised according to procedures described by J. L. Born and S. Early in J. Pharm. Sci., vol. 69, pp. 850-851, (1980). m.p. 93-94 C. Anal. Calc'd. for C17H16FN3: C, 72.58; H, 5.73; N, 14.94. Found: C, 72.44; H, 5.81; N, 14.67.

6
[ 74-96-4 ]
sodium salt of β-oxo-β-<γ-pyridyl>-propionic acid ethyl ester [ No CAS ]
[ 1701-71-9 ]

Reference： [1]Chemische Berichte,1901,vol. 34,p. 4247

7
[ 1701-71-9 ]
thiosemicarbazone [ No CAS ]
1-[4]pyridyl-butan-1-one thiosemicarbazone [ No CAS ]

Reference： [1]Journal of Organic Chemistry,1952,vol. 17,p. 547,553

8
[ 100-48-1 ]
[ 106-94-5 ]
[ 1701-71-9 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2000,vol. 10,p. 2421 - 2425

9
[ 1701-71-9 ]
[ 5335-75-1 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2000,vol. 10,p. 2421 - 2425

10
[ 1701-71-9 ]
[ 870-46-2 ]
[ 109372-56-7 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2003,vol. 13,p. 3553 - 3556

11
3-methyl-2-propyl-2-pyridin-4-yl-[1,3]oxazinane [ No CAS ]
[ 1701-71-9 ]

Reference： [1]Synthetic Communications,2003,vol. 33,p. 2263 - 2268

12
[ 18085-89-7 ]
[ 1701-71-9 ]

Yield	Reaction Conditions	Operation in experiment
27%	With pyridinium chlorochromate; In dichloromethane; for 2.0h;	n-Propyl 4-pyridyl ketone. Pyridinium chlorochromate (4.27 g, 19.84 mmol) was suspended in dry dichloromethane (50 mi) in a round-bottom flask under an atmosphere of N2. After stirring for 5 min, 1-(4-pyridyl)-1-butanol (2.0 g, 13.23 mmol) in dry dichloromethane (10 ml) was added. The reaction was followed by t. l. c. and once complete (-2 h) anhydrous ether (70 ml) was added. The supernatant was decanted and the residual black gum was washed with anhydrous ether (4x100 ml). The combined organic fractions were concentrated in vacuo, and the black tar-like substance was purified by flash chromatography [EtOAc as eluant] to give a brown oil. The product was then purified by silica gel column chromatography [3: 1 EtOAc: hexanes as eluant] to give n-propyl 4-pyridyl ketone [Registry No. 1701-71-9] as a yellowy-green oil (520 mg, 27%). 'H NMR (300 MHz, CDCl3) : 8 1.01 (3H, t, J=7.5 Hz, CH3), 1. 78 (2H, sxt, J=7.4 Hz, -CH2-), 2.95 (2H, t, J=7.2 Hz, CH2-CO), 7.72 (2H, d, J= 5 Hz, H-3, H-5), 8.81 (2H, d, J= 5 Hz, H-2, H-6) ppm.

Reference： [1]Tetrahedron Letters,2006,vol. 47,p. 1695 - 1698
[2]Patent: WO2005/46330,2005,A1 .Location in patent: Page/Page column 17
[3]Journal of Agricultural and Food Chemistry,2008,vol. 56,p. 6554 - 6561
[4]Journal of Enzyme Inhibition and Medicinal Chemistry,2014,vol. 29,p. 397 - 400

13
[ 1701-71-9 ]
[ 681265-34-9 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2003,vol. 13,p. 3553 - 3556

14
[ 1701-71-9 ]
[ 681272-34-4 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2003,vol. 13,p. 3553 - 3556

15
[ 1701-71-9 ]
7-chloro-2-(1-pyridin-4-yl-butyl)-2,3-dihydro-5H-pyridazino[4,5-b]quinoline-1,4,10-trione; compound with methanesulfonic acid [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2003,vol. 13,p. 3553 - 3556

16
[ 1701-71-9 ]
[ 100933-54-8 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2000,vol. 10,p. 2421 - 2425

17
[ 1701-71-9 ]
[ 847461-35-2 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2000,vol. 10,p. 2421 - 2425

18
[ 1701-71-9 ]
1-(4-butyl-pyridin-2-yl)-2-cyclohexyl-ethanone [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2000,vol. 10,p. 2421 - 2425

19
[ 1701-71-9 ]
(S)-1-(4-Butyl-pyridin-2-yl)-2-cyclohexyl-ethylamine [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2000,vol. 10,p. 2421 - 2425

20
[ 1701-71-9 ]
(R)-2-[1-(4-Butyl-pyridin-2-yl)-2-cyclohexyl-eth-(E)-ylideneamino]-2-phenyl-ethanol [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2000,vol. 10,p. 2421 - 2425

21
[ 1701-71-9 ]
(R)-2-[(S)-1-(4-Butyl-pyridin-2-yl)-2-cyclohexyl-ethylamino]-2-phenyl-ethanol [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2000,vol. 10,p. 2421 - 2425

22
[ 1701-71-9 ]
[ 317861-29-3 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2000,vol. 10,p. 2421 - 2425

23
[ 1701-71-9 ]
[ 317861-31-7 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2000,vol. 10,p. 2421 - 2425

24
[ 1701-71-9 ]
{4-[1-(4-butyl-pyridin-2-yl)-2-cyclohexyl-ethylcarbamoyl]-butyl}-carbamic acid tert-butyl ester [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2000,vol. 10,p. 2421 - 2425

25
[ 1701-71-9 ]
{4-[1-(4-butyl-pyridin-2-yl)-2-cyclohexyl-ethylcarbamoyl]-benzyl}-carbamic acid tert-butyl ester [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2000,vol. 10,p. 2421 - 2425

26
[ 1701-71-9 ]
N-[1-(4-butyl-pyridin-2-yl)-2-cyclohexyl-ethyl]-4-guanidinomethyl-benzamide [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2000,vol. 10,p. 2421 - 2425

27
[ 1701-71-9 ]
5-Dibutylamino-pentanoic acid [(S)-1-(4-butyl-pyridin-2-yl)-2-cyclohexyl-ethyl]-amide [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2000,vol. 10,p. 2421 - 2425

28
[ 1701-71-9 ]
[ 129593-74-4 ]

Reference： [1]Journal of Medicinal Chemistry,1990,vol. 33,p. 2870 - 2875

29
[ 872-85-5 ]
[ 1701-71-9 ]

Reference： [1]Journal of Enzyme Inhibition and Medicinal Chemistry,2014,vol. 29,p. 397 - 400

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[ 1701-71-9 ]

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Code	Phrase
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Code	Phrase
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P322
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P342	If experiencing respiratory symptoms:
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P352	Wash with plenty of soap and water.
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P370	In case of fire:
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P372	Explosion risk in case of fire.
P373	DO NOT fight fire when fire reaches explosives.
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P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
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P378
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P390	Absorb spillage to prevent material damage.
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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P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
P403 + P235	Store in a well-ventilated place. Keep cool.
P410 + P403	Protect from sunlight. Store in a well-ventilated place.
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Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
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
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
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

[ CAS No. 1701-71-9 ] {[proInfo.proName]}

Quality Control of [ 1701-71-9 ]

Related Doc. of [ 1701-71-9 ]

Product Details of [ 1701-71-9 ]

Calculated chemistry of [ 1701-71-9 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 1701-71-9 ]

Application In Synthesis of [ 1701-71-9 ]

[ 1701-71-9 ] Synthesis Path-Downstream 1~29

Related Functional Groups of [ 1701-71-9 ]

Ketones

Related Parent Nucleus of [ 1701-71-9 ]

Pyridines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 1701-71-9 ]

Related Parent Nucleus of
[ 1701-71-9 ]