[ CAS No. 52771-99-0 ] {[proInfo.proName]}

Name: 52771-99-0|5-Nitro-1,3-dihydroisobenzofuran|95+%
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3d Animation Molecule Structure of 52771-99-0

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Quality Control of [ 52771-99-0 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 52771-99-0 ]

Product Details of [ 52771-99-0 ]

CAS No. :	52771-99-0	MDL No. :	MFCD09842489
Formula :	C₈H₇NO₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VZIBAMYIHSHADC-UHFFFAOYSA-N
M.W :	165.15	Pubchem ID :	12445396
Synonyms :

Calculated chemistry of [ 52771-99-0 ]

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.17
TPSA :	55.05 Å²

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) :	-6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.59
Log Po/w (XLOGP3) :	0.97
Log Po/w (WLOGP) :	1.32
Log Po/w (MLOGP) :	1.1
Log Po/w (SILICOS-IT) :	0.28
Consensus Log Po/w :	1.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.78
Solubility :	2.75 mg/ml ; 0.0166 mol/l
Class :	Very soluble
Log S (Ali) :	-1.71
Solubility :	3.19 mg/ml ; 0.0193 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.06
Solubility :	1.44 mg/ml ; 0.00869 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.97

Safety of [ 52771-99-0 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 52771-99-0 ]

* 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.

Upstream synthesis route of [ 52771-99-0 ]
Downstream synthetic route of [ 52771-99-0 ]

[ 52771-99-0 ] Synthesis Path-Upstream 1~1

1
[ 52771-99-0 ]
[ 61964-08-7 ]

Yield	Reaction Conditions	Operation in experiment
98%	With tin(II) chloride dihdyrate In ethanol at 70℃; for 1 h;	Step 2 The compound 8 (5.63 g, 34.1 mmol) was dissolved in ethanol (56 mL). Tin chloride dihydrate (23.1 g, 102 mmol) was added to the solution. The mixture was stirred at 70°C for 1 hour. After cooled to room temperature, water and 2 mol/L aqueous solution of sodium hydroxide were added to the reaction mixture to adjust the pH to 7. The reaction mixture was extracted with ethyl acetate. The organic layer was washed by brine. The solvent was evaporated under reduced pressure to give the crude product of the compound 9 (4.6 g, yield 98percent). ¹H-NMR (CDCl₃) δ: 3.71 (br s, 2H), 5.02 (s, 4H), 6.57 (s, 1H), 6.60 (dd, J = 7.9, 2.0 Hz, 1H), 7.01 (d, J = 7.9 Hz, 1H).

Reference： [1] Patent: EP3287443, 2018, A1, . Location in patent: Paragraph 0585; 0587
[2] Patent: US4144341, 1979, A,

[ 52771-99-0 ] Synthesis Path-Downstream 1~9

Yield	Reaction Conditions	Operation in experiment
	6-Nitro-1H-2,3-benzoxazin-4(3H)-on + HBr (48percentig.) bei Siedetemp.;
	Aus α,α'-Dibrom-4-nitro-o-xylol;
	Aus Phthalan, KNO3 u. H2SO4;

2
[ 496-14-0 ]
[ 52771-99-0 ]

Yield	Reaction Conditions	Operation in experiment
90%	With sulfuric acid; potassium nitrate for 0.5h; Cooling with ice;	3.1 Step 1 The compound 7 (5 g, 41.6 mmol) was dissolved in concentrated sulfuric acid (35 mL). Under ice cooling, potassium nitrate (3.82 g, 37.8 mmol) dissolved in sulfuric acid (8 mL) was added to the solution. The mixture was stirred for 30 minutes. Water and ice were added to the reaction mixture. The precipited solids were filtered to give the compound 8 (5.63 g, yield 90%). 1H-NMR (CDCl3) δ: 5.18 (s, 4H), 7.39 (d, J = 8.2 Hz, 1H), 8.11 (s, 1H), 8.18 (dd, J = 8.3, 1.8 Hz, 1H).
	With potassium nitrate In sulfuric acid	18.A Step A: Step A: Preparation of 5-nitrophthalan Phthalan (6 g., 0.05 mole) was dissolved in 75 ml. of concentrated sulfuric acid, cooled to 5° C., and with stirring a solution of 5.1 g. (0.05 mole) of potassium nitrate in 25 ml. of concentrated sulfuric acid was added dropwise over 40 minutes while maintaining the temperature at <7° C. After an additional 30 minutes at ice-bath temperature and 30 minutes at room temperature, the solution was poured onto ice. The precipitate was collected and recrystallized from benzene-petroleum ether to give 5.5 g. of 5-nitrophthalan, m.p. 90°-92° C.

Reference： [1]Current Patent Assignee: SHIONOGI & CO., LTD. - EP3287443, 2018, A1 Location in patent: Paragraph 0585; 0586
[2]Current Patent Assignee: MERCK & CO INC - US4144341, 1979, A

3
[ 52771-99-0 ]
[ 61964-08-7 ]

Yield	Reaction Conditions	Operation in experiment
98%	With tin(II) chloride dihdyrate; In ethanol; at 70℃; for 1h;	Step 2 The compound 8 (5.63 g, 34.1 mmol) was dissolved in ethanol (56 mL). Tin chloride dihydrate (23.1 g, 102 mmol) was added to the solution. The mixture was stirred at 70C for 1 hour. After cooled to room temperature, water and 2 mol/L aqueous solution of sodium hydroxide were added to the reaction mixture to adjust the pH to 7. The reaction mixture was extracted with ethyl acetate. The organic layer was washed by brine. The solvent was evaporated under reduced pressure to give the crude product of the compound 9 (4.6 g, yield 98%). 1H-NMR (CDCl3) delta: 3.71 (br s, 2H), 5.02 (s, 4H), 6.57 (s, 1H), 6.60 (dd, J = 7.9, 2.0 Hz, 1H), 7.01 (d, J = 7.9 Hz, 1H).
	palladium; In methanol;	Step B: Preparation of 5-aminophthalan The 5-nitrophthalan (19 g.) from Step A was hydrogenated in 200 ml. of methanol over 1 g. of 5% palladium on carbon for 30 minutes. The catalyst was removed by filtration and the filtrate was evaporated to dryness to give 15.1 g. of product, m.p. 102-104. Recrystallization from benzene-petroleum ether gave 5-aminophthalan, m.p. 104-105 C.

Reference： [1]Patent: EP3287443,2018,A1 .Location in patent: Paragraph 0585; 0587
[2]Patent: US4144341,1979,A

4
[ 1013915-62-2 ]
[ 52771-99-0 ]

Yield	Reaction Conditions	Operation in experiment
58%	With caesium carbonate In 1,4-dioxane; water at 20 - 100℃;	15 Synthesis of 5-nitro-1,3-dihydro-isobenzofuran [Example 15] Synthesis of 5-nitro-1,3-dihydro-isobenzofuran To the mixture of sodium 2-chloro-5-nitrobenzyloxymethyl trifluoroborate (30 mg, 0.10 mmol) synthesised in Example 14 and 1,4-dioxane (1.5 ml), water (0.15 ml), cesium carbonate (100 mg, 0.31 mmol), and bis(tri-t-butylphosphine)palladium(0) (11 mg, 0.021 mmol) were added at room temperature, and the obtained reaction mixture was then stirred at 100°C (an outer temperature) overnight. The reaction mixture was cooled to room temperature, and then water and ethyl acetate were added thereto, followed by filtration with Celite. The organic layer of the filtrate was separated and washed with saturated saline. The solvents were evaporated under reduced pressure from the organic layer, and then the obtained residue was purified with silica gel column chromatography (heptane: ethyl acetate = 6:1), thereby obtaining the entitled compound (9.9 mg, 58%). 1H-NMR Spectrum (CDCl3) δ(ppm): 5.18(4H, s), 7.39(1H, d, J=8.2Hz), 8.11(1H, d, J=2.0Hz), 8.18(1H, dd, J=2.0, 8.2Hz)

Reference： [1]Current Patent Assignee: EISAI CO LTD - EP2062901, 2009, A1 Location in patent: Page/Page column 19

5
[ 52771-99-0 ]
C₈H₈BrNO [ No CAS ]
C₈H₈BrNO [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: tin(II) chloride dihdyrate / ethanol / 1 h / 70 °C 2: N-Bromosuccinimide / acetonitrile / 0.5 h / -10 °C

Reference： [1]Current Patent Assignee: SHIONOGI & CO., LTD. - EP3287443, 2018, A1

6
[ 52771-99-0 ]
C₉H₁₁NO [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1.1: tin(II) chloride dihdyrate / ethanol / 1 h / 70 °C 2.1: N-Bromosuccinimide / acetonitrile / 0.5 h / -10 °C 2.2: 3 h / Reflux

Reference： [1]Current Patent Assignee: SHIONOGI & CO., LTD. - EP3287443, 2018, A1

7
[ 52771-99-0 ]
C₂₁H₁₉F₂N₃O₃ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1.1: tin(II) chloride dihdyrate / ethanol / 1 h / 70 °C 2.1: N-Bromosuccinimide / acetonitrile / 0.5 h / -10 °C 2.2: 3 h / Reflux 3.1: 1,4-dioxane / 0.17 h / 150 °C / Microwave irradiation

Reference： [1]Current Patent Assignee: SHIONOGI & CO., LTD. - EP3287443, 2018, A1

8
[ 623-73-4 ]
[ 52771-99-0 ]
ethyl 2-(5-nitro-1,3-dihydroisobenzofuran-1-yl)acetate [ No CAS ]
ethyl 2-(5-nitro-1,3-dihydroisobenzofuran-1-yl)acetate [ No CAS ]
ethyl 2-(6-nitro-1,3-dihydroisobenzofuran-1-yl)acetate [ No CAS ]
ethyl 2-(6-nitro-1,3-dihydroisobenzofuran-1-yl)acetate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With Ir(Me)-MPIX cofactor with EGDIHMKSSHHHHHHENLYFQSNYDWFSEMRKKDPVYYDGNIWQVFSYRYTKEVLNNFSKFSSDLTGYHERLEDLRNGKIRFDIPTRYTMLTSDPPLHDELRSMSADIFSPQKLQTLETFIRETTRSLLDSIDPREDDIVKKLAVPLPIIVISKILGLPIEDKEKFKEWSDLVFFRLGKPGEIFELGKKYLELIGYVKNHLNSGTEVVSRVVNSNLSDIEKLGYIILLLIAGNEGTTNLISNSVIDFTRFNLWQRIREENLYLKAIEEALRYSPPLMRTVRKTKERVKLGDQTIEEGEYVRVWIASANRDEEVFHDGEKFIPDRNPNPHLSFGSGIHLGLGAPLARLEARIAIEEFSKRFRLIEILDTEKVPNEVLNGYKRLVVRLKSNE; sodium chloride In aq. phosphate buffer; N,N-dimethyl-formamide at 25℃; for 1h; Sealed tube; Enzymatic reaction; enantioselective reaction;

Reference： [1]Gu, Yang; Natoli, Sean N.; Liu, Zhennan; Clark, Douglas S.; Hartwig, John F. [Angewandte Chemie - International Edition, 2019, vol. 58, # 39, p. 13954 - 13960][Angew. Chem., 2019, vol. 131, p. 14092 - 14098,7]

9
[ 623-73-4 ]
[ 52771-99-0 ]
ethyl 2-(5-nitro-1,3-dihydroisobenzofuran-1-yl)acetate [ No CAS ]
ethyl 2-(6-nitro-1,3-dihydroisobenzofuran-1-yl)acetate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With Ir(Me)-MPIX cofactor with EGDIHMKSSHHHHHHENLYFQSNYDWFSEMRKKDPVYYDGNIWQVFSYRYTKEVLNNFSKFSSDLTGYHERLEDLRNGKIRFDIPTRYTMLTSDPPLHDELRSMSADIFSPQKLQTLETFIRETTRSLLDSIDPREDDIVKKLAVPLPIIVISKILGLPIEDKEKFKEWSDLVLFRLGKPGEIFELGKKYLELIGYVKDHLNSGTEVVSRVVNSNLSDIEKLGYIILLLIAGNEGTTNLISNSVIDFTRFNLWQRIREENLYLKAIEESLRYSPPAMRTVRKTKERVKLGDQTIEEGEYVRVWIASANRDEEVFHDGEKFIPDRNPNPHLSFGSGIHLGLGAPLARLEARIAIEEFSKRFRHIEILDTEKVPNEVLNGYKRLVVRLKSNE; sodium chloride In aq. phosphate buffer; N,N-dimethyl-formamide at 25℃; for 1h; Sealed tube; Enzymatic reaction;

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[ 52771-99-0 ]

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[ 52771-99-0 ]

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P220	Keep/Store away from clothing/combustible materials.
P221	Take any precaution to avoid mixing with combustibles
P222	Do not allow contact with air.
P223	Keep away from any possible contact with water, because of violent reaction and possible flash fire.
P230	Keep wetted
P231	Handle under inert gas.
P232	Protect from moisture.
P233	Keep container tightly closed.
P234	Keep only in original container.
P235	Keep cool
P240	Ground/bond container and receiving equipment.
P241	Use explosion-proof electrical/ventilating/lighting/equipment.
P242	Use only non-sparking tools.
P243	Take precautionary measures against static discharge.
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P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
P263	Avoid contact during pregnancy/while nursing.
P264	Wash hands thoroughly after handling.
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P270	Do not eat, drink or smoke when using this product.
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P280	Wear protective gloves/protective clothing/eye protection/face protection.
P281	Use personal protective equipment as required.
P282	Wear cold insulating gloves/face shield/eye protection.
P283	Wear fire/flame resistant/retardant clothing.
P284	Wear respiratory protection.
P285	In case of inadequate ventilation wear respiratory protection.
P231 + P232	Handle under inert gas. Protect from moisture.
P235 + P410	Keep cool. Protect from sunlight.
Response
Code	Phrase
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P304	IF INHALED:
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P310	Immediately call a POISON CENTER or doctor/physician.
P311	Call a POISON CENTER or doctor/physician.
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P313	Get medical advice/attention.
P314	Get medical advice/attention if you feel unwell.
P315	Get immediate medical advice/attention.
P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
P331	Do NOT induce vomiting.
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P337	If eye irritation persists:
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P340	Remove victim to fresh air and keep at rest in a position comfortable for breathing.
P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
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P352	Wash with plenty of soap and water.
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P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
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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
P380	Evacuate area.
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P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
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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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. 52771-99-0 ] {[proInfo.proName]}

Quality Control of [ 52771-99-0 ]

Related Doc. of [ 52771-99-0 ]

Product Details of [ 52771-99-0 ]

Calculated chemistry of [ 52771-99-0 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 52771-99-0 ]

Application In Synthesis of [ 52771-99-0 ]

[ 52771-99-0 ] Synthesis Path-Upstream 1~1

[ 52771-99-0 ] Synthesis Path-Downstream 1~9

Related Functional Groups of [ 52771-99-0 ]

Nitroes

Related Parent Nucleus of [ 52771-99-0 ]

Benzofurans

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 52771-99-0 ]

Related Parent Nucleus of
[ 52771-99-0 ]