[ CAS No. 1120-82-7 ] {[proInfo.proName]}

Name: 1120-82-7|(1H-Pyrazol-1-yl)methanol|97%
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Quality Control of [ 1120-82-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1120-82-7 ]

SDS Specification

Alternatived Products of [ 1120-82-7 ]

Product Details of [ 1120-82-7 ]

CAS No. :	1120-82-7	MDL No. :	MFCD00955584
Formula :	C₄H₆N₂O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BYUMAPPWWKNLNX-UHFFFAOYSA-N
M.W :	98.10	Pubchem ID :	242224
Synonyms :

Calculated chemistry of [ 1120-82-7 ]

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	24.65
TPSA :	38.05 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) :	-7.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.71
Log Po/w (XLOGP3) :	-1.05
Log Po/w (WLOGP) :	-0.32
Log Po/w (MLOGP) :	-0.54
Log Po/w (SILICOS-IT) :	-0.15
Consensus Log Po/w :	-0.27

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.25
Solubility :	55.3 mg/ml ; 0.563 mol/l
Class :	Very soluble
Log S (Ali) :	0.74
Solubility :	538.0 mg/ml ; 5.49 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.16
Solubility :	68.3 mg/ml ; 0.697 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.36

Safety of [ 1120-82-7 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 1120-82-7 ]

* 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 [ 1120-82-7 ]
Downstream synthetic route of [ 1120-82-7 ]

[ 1120-82-7 ] Synthesis Path-Upstream 1~2

1
[ 288-13-1 ]
[ 67-56-1 ]
[ 1120-82-7 ]

Yield	Reaction Conditions	Operation in experiment
90%	With formaldehyd In water at 25℃; for 4 h;	A roundbottom flask comprising pyrazole (144 mmol, 100 g) and methanol (about 200 mL) was charged with formaldehyde (131 g, 37percent aq. solution). The reaction mixture was stirred at 25 °C for 4 hours to give a (0193) homogenous solution. The solvent was removed under reduced pressure and dried in vacuo hours, yielding the title compound (127 g, 90percent).

Reference： [1] Patent: WO2016/191677, 2016, A1, . Location in patent: Paragraph 0110

2
[ 288-13-1 ]
[ 50-00-0 ]
[ 1120-82-7 ]

Yield	Reaction Conditions	Operation in experiment
98%	for 120 h; Reflux	The 1H-pyrazolyl-1-methanol as starting material were preparedin processes described in literature [1]. The CH2Cl2 solution(100 mL) of pyrazole (20.4 g, 0.30 mol) was added a CH2Cl2 solution(100 mL) of para-formaldehyde (9.00 g, 0.30 mol). The solutionwas reflux for 5 days and the filtrate solvent was removedunder reduced pressure to give white powder (28.5 g, 98.0percent). 1HNMR (CDCl3, 400 MHz) for 1H-pyrazolyl-1-methanol: d 7.71 (s,1H), 7.59 (d, 1H, J = 2.24 Hz), 7.56 (d, 1H, J = 1.48 Hz), 6.29 (t, 1H,J = 1.8 Hz), 5.51 (s, 2H).
96.6%	at 60℃; for 4 h;	After dissolving 20.4 g (0.300 mol) of pyrazole and 9.0 g (0.300 mol) of para-formaldehyde in 400 mL of methylene chloride, the reaction was carried out at 60 ° C. for 4 days using a reflux condenser . The reaction mixture was dried under reduced pressure, and the reaction mixture obtained after the removal was washed with 100 ml of hexane three times, followed by vacuum drying under reduced pressure.The yield of (1H-1-pyrazolyl-1-methanol) obtained was 34.8 g (96.6percent).

Reference： [1] Polyhedron, 2012, vol. 42, # 1, p. 135 - 141
[2] Journal of Molecular Structure, 2014, vol. 1063, # 1, p. 70 - 76
[3] Inorganica Chimica Acta, 2015, vol. 428, p. 193 - 202
[4] Recueil: Journal of the Royal Netherlands Chemical Society, 1982, vol. 101, # 12, p. 441 - 443
[5] Applied Organometallic Chemistry, 2014, vol. 28, # 6, p. 445 - 453
[6] Patent: KR2017/51867, 2017, A, . Location in patent: Paragraph 0078; 0079
[7] Medicinal Chemistry Research, 2012, vol. 21, # 10, p. 3035 - 3042,8
[8] Heterocycles, 1986, vol. 24, # 8, p. 2233 - 2237
[9] Chemische Berichte, 1952, vol. 85, p. 820,823
[10] Chemische Berichte, 1952, vol. 85, p. 820,823
[11] Patent: EP1710234, 2006, A1, . Location in patent: Page/Page column 40-41
[12] Patent: EP1422228, 2004, A1, . Location in patent: Page 223
[13] Dalton Transactions, 2009, # 35, p. 7029 - 7038
[14] Patent: WO2010/132999, 2010, A1, . Location in patent: Page/Page column 138
[15] European Journal of Medicinal Chemistry, 2014, vol. 73, p. 83 - 96
[16] Inorganic Chemistry, 2014, vol. 53, # 8, p. 4192 - 4201
[17] RSC Advances, 2015, vol. 5, # 41, p. 32369 - 32375
[18] Medicinal Chemistry, 2016, vol. 12, # 1, p. 83 - 89

[ 1120-82-7 ] Synthesis Path-Downstream 1~88

1
[ 288-13-1 ]
[ 50-00-0 ]
[ 1120-82-7 ]

Yield	Reaction Conditions	Operation in experiment
98.0%	In dichloromethane; for 120h;Reflux;	The 1H-pyrazolyl-1-methanol as starting material were preparedin processes described in literature [1]. The CH2Cl2 solution(100 mL) of pyrazole (20.4 g, 0.30 mol) was added a CH2Cl2 solution(100 mL) of para-formaldehyde (9.00 g, 0.30 mol). The solutionwas reflux for 5 days and the filtrate solvent was removedunder reduced pressure to give white powder (28.5 g, 98.0%). 1HNMR (CDCl3, 400 MHz) for 1H-pyrazolyl-1-methanol: d 7.71 (s,1H), 7.59 (d, 1H, J = 2.24 Hz), 7.56 (d, 1H, J = 1.48 Hz), 6.29 (t, 1H,J = 1.8 Hz), 5.51 (s, 2H).
96.6%	In dichloromethane; at 60℃; for 4h;	After dissolving 20.4 g (0.300 mol) of pyrazole and 9.0 g (0.300 mol) of para-formaldehyde in 400 mL of methylene chloride, the reaction was carried out at 60 C. for 4 days using a reflux condenser . The reaction mixture was dried under reduced pressure, and the reaction mixture obtained after the removal was washed with 100 ml of hexane three times, followed by vacuum drying under reduced pressure.The yield of (1H-1-pyrazolyl-1-methanol) obtained was 34.8 g (96.6%).
	With triethylamine; at 130℃; for 10h;	Reference Production Example 1-1 1H-pyrazole-1-ylmethanol The mixture of 2.04 g of pyrazole, 2.00 g of paraformaldehyde and 1 ml of triethylamine was stirred at 130 C for 10 hours. After the reaction mixture was cooled to room temperature, acetone was added to the reaction mixture, and then the mixture was filtered. The filterate was concentrated under reduced pressure. Hexane was added to the residue, and then crystalline was formed. The crystalline was collected to obtain 3.10 g of 1H-pyrazole-1-ylmethanol. 1H-NMR(CDCl3,TMS,delta(ppm)):5.51(2H,s),6.30(1H,t),7.58-7.61(2H, m)

	In ethanol; water; for 1.5h;Heating / reflux;	To a solution of pyrazole (5.00 g) in ethanol (40 ml) was added formalin (10 ml, 37%), and the mixture was refluxed for 1.5 hours. The mixture was allowed to be at room temperature, and the solvent was distilled off under reduced pressure and the obtained residue was washed with hexane, to give 1-hydroxymethylpyrazole (4.47 g) as crystals. 1H-NMR (200 MHz, CDCl3) delta 5.54 (2H, d, J = 5.4 Hz), 6.31 (1H, t, J = 2.2 Hz), 6.62 (1H, br), 7.58 to 7.61 (2H, m). Elemental Analysis C4H6N2O Calcd. C, 48.97; H, 6.16; N, 28.56; Found. C, 49.05; H, 6.36; N, 28.50.
	In ethanol; water; at 20 - 45℃;	To a solution of lH-pyrazole (3.0 g, 44.1 mmol) in ethanol (45 mL) was added an aqueous solution of formaldehyde (37%, 36 mL, 441 mmol) at room temperature. The mixture was stirred overnight at 450C, then the solvent was evaporated to afford crude lH-pyrazol-1-ylmethanol, which was used in the next step without purification.
	In diethyl ether; at 20℃;	To a solution of 1H-pyrazol (0.750 g, 11.0 mmol) in diethyl ether (5 ml), 37% formaldehyde (0.9 mL, 11.0 mmol) was added. The reaction mixture was stirred over night at room temperature. The solvent was evaporated under reduced pressure and crude product was used without further purification [1].
	for 48h;Heating;	General procedure: Step 1: A mixture of 3,5-dimethylpyrazole (1.92?g, 20?mmol) and paraformaldehyde (0.60?g, 20?mmol) was heated for 48?h. The crude reaction was purified by sublimation affording 1-(2-hydroxymethyl)-3,5-dimethylpyrazole as a white solid in 85% yield.

Reference： [1]Polyhedron,2012,vol. 42,p. 135 - 141
[2]Journal of Molecular Structure,2014,vol. 1063,p. 70 - 76
[3]Inorganica Chimica Acta,2015,vol. 428,p. 193 - 202
[4]Recueil des Travaux Chimiques des Pays-Bas,1982,vol. 101,p. 441 - 443
[5]Applied Organometallic Chemistry,2014,vol. 28,p. 445 - 453
[6]Patent: KR2017/51867,2017,A .Location in patent: Paragraph 0078; 0079
[7]Medicinal Chemistry Research,2012,vol. 21,p. 3035 - 3042,8
[8]Heterocycles,1986,vol. 24,p. 2233 - 2237
[9]Chemische Berichte,1952,vol. 85,p. 820,823
[10]Chemische Berichte,1952,vol. 85,p. 820,823
[11]Patent: EP1710234,2006,A1 .Location in patent: Page/Page column 40-41
[12]Patent: EP1422228,2004,A1 .Location in patent: Page 223
[13]Dalton Transactions,2009,p. 7029 - 7038
[14]Patent: WO2010/132999,2010,A1 .Location in patent: Page/Page column 138
[15]European Journal of Medicinal Chemistry,2014,vol. 73,p. 83 - 96
[16]Inorganic Chemistry,2014,vol. 53,p. 4192 - 4201
[17]RSC Advances,2015,vol. 5,p. 32369 - 32375
[18]Medicinal Chemistry,2016,vol. 12,p. 83 - 89
[19]Catalysis Communications,2019,vol. 121,p. 19 - 26
[20]Molecular catalysis,2019,vol. 464,p. 29 - 38

2
[ 1120-82-7 ]
[ 271-44-3 ]
[ 84661-57-4 ]
[ 142801-15-8 ]
[ 1029-34-1 ]

Reference： [1]Journal of Organic Chemistry,1992,vol. 57,p. 5240 - 5243

3
[ 1120-82-7 ]
[ 118685-42-0 ]
[ 143771-35-1 ]

Reference： [1]Heterocycles,1992,vol. 34,p. 1227 - 1230

4
[ 1120-82-7 ]
[ 106202-21-5 ]
[ 132151-10-1 ]

Reference： [1]Journal of the Chemical Society, Dalton Transactions,1990,p. 2965 - 2969

5
[ 1120-82-7 ]
[ 100-52-7 ]
[ 19854-91-2 ]

Reference： [1]Tetrahedron,1989,vol. 45,p. 4253 - 4262

6
[ 1120-82-7 ]
[ 75-04-7 ]
[ 85264-34-2 ]

Reference： [1]Journal of the Chemical Society, Dalton Transactions,1986,p. 537 - 542
[2]Recueil des Travaux Chimiques des Pays-Bas,1982,vol. 101,p. 441 - 443

7
[ 1120-82-7 ]
[ 107-15-3 ]
[ 85264-42-2 ]