[ CAS No. 38076-77-6 ]

Name: 38076-77-6|5-Methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid|98%
Brand: Ambeed
SKU: A120046
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3d Animation Molecule Structure of 38076-77-6

Structure of 38076-77-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 38076-77-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 38076-77-6 ]

SDS Specification

Alternatived Products of [ 38076-77-6 ]

Product Details of [ 38076-77-6 ]

CAS No. :	38076-77-6	MDL No. :	MFCD11227183
Formula :	C₇H₇NO₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XPFTYBICSCXZSW-UHFFFAOYSA-N
M.W :	153.14	Pubchem ID :	12387728
Synonyms :

Calculated chemistry of [ 38076-77-6 ]

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	38.99
TPSA :	70.16 Å²

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) :	-6.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.66
Log Po/w (XLOGP3) :	0.41
Log Po/w (WLOGP) :	0.38
Log Po/w (MLOGP) :	0.2
Log Po/w (SILICOS-IT) :	1.32
Consensus Log Po/w :	0.6

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.39
Solubility :	6.31 mg/ml ; 0.0412 mol/l
Class :	Very soluble
Log S (Ali) :	-1.45
Solubility :	5.43 mg/ml ; 0.0355 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.68
Solubility :	3.22 mg/ml ; 0.021 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.49

Safety of [ 38076-77-6 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 38076-77-6 ]

* 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 [ 38076-77-6 ]

[ 38076-77-6 ] Synthesis Path-Downstream 1~1

1
[ 22940-71-2 ]
[ 124-38-9 ]
[ 38076-77-6 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate at 220℃;	Synthesis [9] In the method (a), a sample of 4.36g (0.04mole) of dried 2-hydroxypicoline was mixed thoroughly with 9g of freshly roasted and finely ground potassium carbonate and treated with anhydrous carbon dioxide at 220°C and 55-57atm for 8-9h After completing the reaction, the content of the beaker was dissolved in 50ml of water and acidified with concentrated hydrochloric acid up to pH=3. The obtained carboxylic acid crystals were recrystallized from water with addition of some active carbon.

Reference： [1]Godlewska; Jańczak; Kucharska; Hanuza; Lorenc; Michalski; Dymińska; Wȩgliński [Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2014, vol. 120, p. 304 - 313]

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[ 38076-77-6 ]

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Related Parent Nucleus of
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P322
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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.
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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:
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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P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
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P410 + P403	Protect from sunlight. Store in a well-ventilated place.
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P411 + P235	Keep cool.
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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
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H221	Flammable gas
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H223	Flammable aerosol
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H231	May react explosively even in the absence of air at elevated pressure and/or temperature
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H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
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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
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H331	Toxic if inhaled
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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. 38076-77-6 ]

Quality Control of [ 38076-77-6 ]

Related Doc. of [ 38076-77-6 ]

Product Details of [ 38076-77-6 ]

Calculated chemistry of [ 38076-77-6 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 38076-77-6 ]

Application In Synthesis of [ 38076-77-6 ]

[ 38076-77-6 ] Synthesis Path-Downstream 1~1

Related Functional Groups of [ 38076-77-6 ]

Amides

Carboxylic Acids

Related Parent Nucleus of [ 38076-77-6 ]

Pyridines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 38076-77-6 ]

Related Parent Nucleus of
[ 38076-77-6 ]