[ CAS No. 127958-10-5 ] {[proInfo.proName]}

Name: 127958-10-5|2-Methyl-4-phenylpyrimidine-5-carboxylic acid|97+%
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SKU: A102650
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Quality Control of [ 127958-10-5 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 127958-10-5 ]

SDS Specification

Alternatived Products of [ 127958-10-5 ]

Product Details of [ 127958-10-5 ]

CAS No. :	127958-10-5	MDL No. :	MFCD02682072
Formula :	C₁₂H₁₀N₂O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XKJAQESOTNACHT-UHFFFAOYSA-N
M.W :	214.22	Pubchem ID :	2776510
Synonyms :

Calculated chemistry of [ 127958-10-5 ]

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.39
TPSA :	63.08 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) :	-6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.64
Log Po/w (XLOGP3) :	1.79
Log Po/w (WLOGP) :	2.15
Log Po/w (MLOGP) :	1.16
Log Po/w (SILICOS-IT) :	2.31
Consensus Log Po/w :	1.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.72
Solubility :	0.409 mg/ml ; 0.00191 mol/l
Class :	Soluble
Log S (Ali) :	-2.73
Solubility :	0.396 mg/ml ; 0.00185 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.94
Solubility :	0.0248 mg/ml ; 0.000116 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.87

Safety of [ 127958-10-5 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 127958-10-5 ]

* 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 [ 127958-10-5 ]
Downstream synthetic route of [ 127958-10-5 ]

[ 127958-10-5 ] Synthesis Path-Upstream 1~3

1
[ 127957-93-1 ]
[ 127958-10-5 ]

Reference： [1] Journal of Heterocyclic Chemistry, 1990, vol. 27, # 2, p. 295 - 305
[2] Patent: WO2010/44054, 2010, A1, . Location in patent: Page/Page column 139
[3] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 21, p. 6756 - 6761

2
[ 66129-60-0 ]
[ 127958-10-5 ]

Reference： [1] Journal of Heterocyclic Chemistry, 1990, vol. 27, # 2, p. 295 - 305
[2] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 21, p. 6756 - 6761

3
[ 94-02-0 ]
[ 127958-10-5 ]

Reference： [1] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 21, p. 6756 - 6761

[ 127958-10-5 ] Synthesis Path-Downstream 1~13

1
[ 127958-10-5 ]
[ 21203-79-2 ]

Reference： [1]Journal of Heterocyclic Chemistry,1990,vol. 27,p. 295 - 305

2
[ 127957-93-1 ]
[ 127958-10-5 ]

Yield	Reaction Conditions	Operation in experiment
		2-Methyl-4-phenyl-pyrimidine-5-carboxylic acid ethyl ester (4.5 g; 18.7 mmol) was dissolved in methanol (30 ml) followed by the addition of aqueous sodium hydroxide solution (2M; 18 ml). Stirring was continued for 4h. The reaction mixture was then concentrated, the residue diluted with water followed by the addition of aqueous hydrochloric acid (2M) to pH = 1-2. Stirring was continued for Ih. The precipitate was filtered off and washed with diethylether to give 2.42 g of 2-methyl-4-phenyl- pyrimidine-5-carboxylic acid as a white solid. LC-MS (Q: tR = 0.74 min; [M+H]+ = 215.47.

Reference： [1]Journal of Heterocyclic Chemistry,1990,vol. 27,p. 295 - 305
[2]Patent: WO2010/44054,2010,A1 .Location in patent: Page/Page column 139
[3]Bioorganic and Medicinal Chemistry Letters,2012,vol. 22,p. 6756 - 6761

3
[ 66129-60-0 ]
[ 127958-10-5 ]

Reference： [1]Journal of Heterocyclic Chemistry,1990,vol. 27,p. 295 - 305
[2]Bioorganic and Medicinal Chemistry Letters,2012,vol. 22,p. 6756 - 6761

4
[ 127958-10-5 ]
[ 1253959-18-0 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogenchloride; trifluoroacetic acid; In diethyl ether; dichloromethane; water; acetonitrile;	EXAMPLE 168 2-methyl-5-[(2-methyl-1-pyrrolidinyl)carbonyl]-4-phenylpyrimidine The desired product can be prepared by substituting <strong>[127958-10-5]2-methyl-4-phenyl-5-pyrimidinecarboxylic acid</strong> for 6-methylnicotinic acid in Example 1. After workup the crude compound is purified by HPLC on a C-18 column with a solvent system increasing in gradient over 50 minutes from 5% to 100% acetonitrile/water containing 0.01% TFA to provide the desired product as the trifluoroacetate salt. This dissolved in dichloromethane and shaken with basic resin MP carbonate for four hours. The resin is removed by filtration and the filtrate is concentrated in vacuo. The free base is dissolved in diethyl ether and and treated dropwise with 1.0 M HCl in diethyl ether. The precipitate isolated by filtration to provide the desired product as the hydrochloride salt.

Reference： [1]Patent: US2004/14744,2004,A1

Yield	Reaction Conditions	Operation in experiment
		2-methyl-4-phenylpyrimidine-5-carboxylic acid Prepared from Intermediate 132 by the same process used for Intermediate 29; 1H NMR (400.13 MHz, DMSO-d6) delta 2.71 (3H, s), 7.45-7.53 (3H, m), 7.58-7.63 (2H, m), 8.98 (1H, s), 13.44 (1H, s) m/z (ESI+) (M+H)+=215; HPLC tR=1.19 min.

6
trans-4-amino-1-hydroxyadamantane hydrochloride [ No CAS ]
[ 127958-10-5 ]
N-[(2r,5s)-5-hydroxyadamantan-2-yl]-2-methyl-4-phenylpyrimidine-5-carboxamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
52.1%	With N-ethyl-N,N-diisopropylamine; HATU; In N,N-dimethyl-formamide; at 25.0℃; for 3.0h;	Example 188 N-[(2r,5s)-5-hydroxyadamantan-2-yl]-2-methyl-4-phenylpyrimidine-5-carboxamide O-(7-Azabenzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate (456 mg, 1.2 mmol) was added in one portion to <strong>[127958-10-5]2-methyl-4-phenylpyrimidine-5-carboxylic acid</strong> (214 mg, 1.00 mmol), 4-aminoadamantan-1-ol hydrochloride (203 mg, 1.00 mmol) and N-Ethyldiisopropylamine (0.522 mL, 3.00 mmol) in DMF (10 mL) at 25 C. under nitrogen. The resulting solution was stirred at 25 C. for 3 hours. The reaction mixture was concentrated and diluted with EtOAc (100 mL), and washed sequentially with saturated NaHCO3 (100 mL), saturated brine (100 mL), and water (100 mL). The organic layer was dried over MgSO4, filtered and evaporated to afford crude product. The crude product was purified by preparative HPLC (Waters XBridge Prep C18 OBD column, 5mu silica, 30 mm diameter, 100 mm length), using decreasingly polar mixtures of water (containing 0.1% NH3) and MeCN as eluents. Fractions containing the desired compound were evaporated to dryness to afford N-[(2r,5s)-5-hydroxyadamantan-2-yl]-2-methyl-4-phenylpyrimidine-5-carboxamide (189 mg, 52.1%) as a white solid; 1H NMR (400.13 MHz, DMSO-d6) delta 1.16-1.19 (2H, m), 1.47-1.67 (8H, m), 1.85-1.88 (3H, m), 2.69 (3H, s), 3.88 (1H, t), 4.36 (1H, s), 7.39-7.51 (3H, m), 7.69-7.73 (2H, m), 8.29-8.31 (1H, m), 8.64 (1H, s) m/z (ESI+) (M+H)+=364; HPLC tR=1.42 min.

Reference： [1]Patent: US2009/264401,2009,A1 .Location in patent: Page/Page column 110

7
4-aminotricyclo[3.3. 1.1^3,7]decan-1-ol [ No CAS ]
[ 127958-10-5 ]
C₂₂H₂₅N₃O₂ [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2012,vol. 22,p. 6756 - 6761

8
[ 94-02-0 ]
[ 127958-10-5 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2012,vol. 22,p. 6756 - 6761

9
[ 127958-10-5 ]
[ 75-65-0 ]
tert-butyl (2-methyl-4-phenylpyrimidin-5-yl)carbamate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With diphenyl phosphoryl azide; triethylamine; for 4.0h;Reflux;	Step A: tert-Butyl (2-methyl-4-phenylpyrimidin-5-yl)carbamate To a suspension of <strong>[127958-10-5]2-methyl-4-phenyl-5-pyrimidinecarboxylic acid</strong> (5.00 g, 23.3 mmol) in tert-butanol (100 mL) was added diphenylphosphorylazide (6.05 mL, 28.0 mmol) and TEA (9.76 mL, 70.0 mmol). The resulting mixture was heated to reflux for 4 h, then concentrated. The residue was partitioned between saturated NaHC03 (100 mL) and DCM (4 x 100 mL). The combined organics were dried over Na2S04, filtered, and concentrated in vacuo. The residue was purified directly by column chromatography on silica gel (ISCO 220 g - Teledyne ISCO), eluting with 0-50% EtOAc in hexanes to give the title compound. MS: m/z = 286.1548 (M+H).
	With diphenyl phosphoryl azide; triethylamine; for 4.0h;Reflux;	To a suspension of <strong>[127958-10-5]2-methyl-4-phenyl-5-pyrimidinecarboxylic acid</strong> (5.00 g, 23.3 mmol) in tert-butanol (100 mL) was added diphenylphosphorylazide (6.05 mL, 28.0 mmol) and TEA (9.76 mL, 70.0 mmol). The resulting mixture was heated to reflux for 4 h, then concentrated. The residue was partitioned between saturated NaHC03 (100 mL) and DCM (4 x 100 mL). The combined organics were dried over Na^O,,, filtered, and concentrated in vacuo. The residue was purified directly by column chromatography on silica gel (ISCO 220 g - Teledyne ISCO), eluting with 0-50% EtOAc in hexanes to give the title compound. MS: mlz = 286.1548 (M+H).

Reference： [1]Patent: WO2015/39334,2015,A1 .Location in patent: Page/Page column 40-41
[2]Patent: WO2015/42088,2015,A1 .Location in patent: Page/Page column 40; 41

10
[ 127958-10-5 ]
2-methyl-4-phenylpyrimidin-5-amine hydrochloride [ No CAS ]

Reference： [1]Patent: WO2015/39334,2015,A1
[2]Patent: WO2015/42088,2015,A1

11
[ 127958-10-5 ]
phenyl (2-methyl-4-phenylpyrimidin-5-yl)carbamate [ No CAS ]

Reference： [1]Patent: WO2015/42088,2015,A1

12
[ 127958-10-5 ]
1-(2-methyl-4-phenylpyrimidin-5-yl)-3-(9H-xanthen-9-yl)urea [ No CAS ]

Reference： [1]Patent: WO2015/42088,2015,A1

13
N-[(2S)-2-(ethylamino)propyl]-5-(trifluoromethyl)pyrimidin-2-amine hydrochloride [ No CAS ]
[ 127958-10-5 ]
C₂₂H₂₃F₃N₆O [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
133 mg	With 2-chloro-1,3-dimethyl-2-imidazolinium hexafluorophosphate; N-ethyl-N,N-diisopropylamine; In acetonitrile; at 20.0℃; for 48.0h;	Example 17: To a mixture of A-14 (135 mg, 0.63 mmol), B-1 (150 mg, 0.53 mmol) and DIPEA (273 mu, 1 .60 mmol) in dry ACN (2.0 mL) is added CIP (191 mg, 0.68 mmol) and the mixture is stirred at RT for 2 days. ACN/H20 is added and the mixture is purified by prep. HPLC-MS (using a solvent gradient H20/ACN with NH4OH) to afford 133 mg of Example 17. ESI-MS: 445 [M+Na]+; HPLC (Rt): 1 .04 min (method G).

Reference： [1]Patent: WO2017/178341,2017,A1 .Location in patent: Page/Page column 58

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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
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H226	Flammable liquid and vapour
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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
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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
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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
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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
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H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
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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. 127958-10-5 ] {[proInfo.proName]}

Quality Control of [ 127958-10-5 ]

Related Doc. of [ 127958-10-5 ]

Product Details of [ 127958-10-5 ]

Calculated chemistry of [ 127958-10-5 ]

Physicochemical Properties

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Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

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Application In Synthesis of [ 127958-10-5 ]

[ 127958-10-5 ] Synthesis Path-Upstream 1~3

[ 127958-10-5 ] Synthesis Path-Downstream 1~13

Related Functional Groups of [ 127958-10-5 ]

Aryls

Carboxylic Acids

Related Parent Nucleus of [ 127958-10-5 ]

Pyrimidines

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[ 127958-10-5 ]

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[ 127958-10-5 ]