Home Cart 0 Sign in  
X

[ CAS No. 1072-68-0 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 1072-68-0
Chemical Structure| 1072-68-0
Chemical Structure| 1072-68-0
Structure of 1072-68-0 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 1072-68-0 ]

Related Doc. of [ 1072-68-0 ]

Alternatived Products of [ 1072-68-0 ]

Product Details of [ 1072-68-0 ]

CAS No. :1072-68-0 MDL No. :MFCD01075158
Formula : C5H8N2 Boiling Point : -
Linear Structure Formula :- InChI Key :SZQCPPRPWDXLMM-UHFFFAOYSA-N
M.W : 96.13 Pubchem ID :136836
Synonyms :

Calculated chemistry of [ 1072-68-0 ]

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.4
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 28.46
TPSA : 17.82 Ų

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) : -6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.47
Log Po/w (XLOGP3) : 0.6
Log Po/w (WLOGP) : 0.73
Log Po/w (MLOGP) : 0.35
Log Po/w (SILICOS-IT) : 0.83
Consensus Log Po/w : 0.8

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.34
Solubility : 4.37 mg/ml ; 0.0454 mol/l
Class : Very soluble
Log S (Ali) : -0.55
Solubility : 27.2 mg/ml ; 0.283 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.1
Solubility : 7.67 mg/ml ; 0.0798 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.07

Safety of [ 1072-68-0 ]

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 [ 1072-68-0 ]

* 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 [ 1072-68-0 ]
  • Downstream synthetic route of [ 1072-68-0 ]

[ 1072-68-0 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 7554-65-6 ]
  • [ 1072-68-0 ]
Reference: [1] Patent: US5705656, 1998, A,
[2] Patent: US5283341, 1994, A,
[3] Patent: US5705656, 1998, A,
[4] Justus Liebigs Annalen der Chemie, 1959, vol. 625, p. 55,60
[5] Patent: US5840913, 1998, A,
  • 2
  • [ 7554-65-6 ]
  • [ 74-88-4 ]
  • [ 1072-68-0 ]
Reference: [1] Patent: WO2008/98104, 2008, A1, . Location in patent: Page/Page column 90
[2] Patent: WO2013/10880, 2013, A1, . Location in patent: Page/Page column 142-143
[3] Patent: WO2013/10881, 2013, A1, . Location in patent: Page/Page column 123-124
  • 3
  • [ 123-91-1 ]
  • [ 7554-65-6 ]
  • [ 102-85-2 ]
  • [ 74-88-4 ]
  • [ 1072-68-0 ]
Reference: [1] Patent: US5283341, 1994, A,
  • 4
  • [ 10602-37-6 ]
  • [ 7339-53-9 ]
  • [ 1072-68-0 ]
Reference: [1] Russian Journal of Organic Chemistry, 2005, vol. 41, # 10, p. 1507 - 1515
  • 5
  • [ 1072-68-0 ]
  • [ 5952-92-1 ]
Reference: [1] Chemistry Letters, 1991, # 4, p. 585 - 588
  • 6
  • [ 1072-68-0 ]
  • [ 61676-62-8 ]
  • [ 1047644-76-7 ]
YieldReaction ConditionsOperation in experiment
142 mg
Stage #1: With n-butyllithium In tetrahydrofuran; hexane at 0 - 20℃; for 1 h;
Stage #2: at -78 - 0℃; for 1 h;
1,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
A solution of 1,4-dimethyl-1H-pyrazole (480.0 mg, 4.993 mol) in tetrahydrofuran (20 mL, 300 mmol) at 0° C. was added 1.6 M n-butyllithium in hexane (4.7 mL, 7.5 mmol).
The solution was stirred at room temperature for 1 h and then cooled to -78° C.
To the solution was added 2-isopropoxy-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (1.63 mL, 7.99 mmol).
The reaction mixture was stirred at -78° C. for 0.5 h, then warmed up to 0° C. (taking 0.5 h).
The reaction was quenched with brine and extracted with EtOAc (3*).
The combined organic phases were washed with brine, dried over Na2SO4, and concentrated under reduced pressure.
The residue was purified by combi-flash chromatography and eluted with EtOAc/hexane (0-60percent).
The purification gave 142 mg of product as white solid.
Reference: [1] Patent: WO2008/98104, 2008, A1, . Location in patent: Page/Page column 90
[2] Patent: US2013/96144, 2013, A1, . Location in patent: Paragraph 0171; 0172
[3] Patent: WO2014/143768, 2014, A1, . Location in patent: Page/Page column 109; 110
  • 7
  • [ 1072-68-0 ]
  • [ 1395443-04-5 ]
Reference: [1] Patent: WO2017/87905, 2017, A1, . Location in patent: Page/Page column 206
Same Skeleton Products
Historical Records

Related Parent Nucleus of
[ 1072-68-0 ]

Pyrazoles

Chemical Structure| 930-36-9

[ 930-36-9 ]

1-Methylpyrazole

Similarity: 0.85

Chemical Structure| 400877-05-6

[ 400877-05-6 ]

(1-Methyl-1H-pyrazol-4-yl)methanamine

Similarity: 0.85

Chemical Structure| 528878-44-6

[ 528878-44-6 ]

4-(Bromomethyl)-1-methyl-1H-pyrazole hydrobromide

Similarity: 0.83

Chemical Structure| 112029-98-8

[ 112029-98-8 ]

(1-Methyl-1H-pyrazol-4-yl)methanol

Similarity: 0.83

Chemical Structure| 1107601-70-6

[ 1107601-70-6 ]

(1-Methyl-1H-pyrazol-4-yl)methanamine hydrochloride

Similarity: 0.83