Home Cart 0 Sign in  
X

[ CAS No. 667932-40-3 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 667932-40-3
Chemical Structure| 667932-40-3
Chemical Structure| 667932-40-3
Structure of 667932-40-3 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 667932-40-3 ]

Related Doc. of [ 667932-40-3 ]

Alternatived Products of [ 667932-40-3 ]

Product Details of [ 667932-40-3 ]

CAS No. :667932-40-3 MDL No. :MFCD18207401
Formula : C7H6N2 Boiling Point : -
Linear Structure Formula :- InChI Key :RABZADLCEONCJK-UHFFFAOYSA-N
M.W : 118.14 Pubchem ID :21071274
Synonyms :

Calculated chemistry of [ 667932-40-3 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 36.58
TPSA : 38.91 Ų

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) : -6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.28
Log Po/w (XLOGP3) : 0.42
Log Po/w (WLOGP) : 0.73
Log Po/w (MLOGP) : 0.4
Log Po/w (SILICOS-IT) : 1.24
Consensus Log Po/w : 0.81

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.33
Solubility : 5.52 mg/ml ; 0.0467 mol/l
Class : Very soluble
Log S (Ali) : -0.8
Solubility : 18.5 mg/ml ; 0.157 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.7
Solubility : 2.37 mg/ml ; 0.0201 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.71

Safety of [ 667932-40-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302-H312-H332 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 667932-40-3 ]

* 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 [ 667932-40-3 ]
  • Downstream synthetic route of [ 667932-40-3 ]

[ 667932-40-3 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 1207351-07-2 ]
  • [ 667932-40-3 ]
YieldReaction ConditionsOperation in experiment
96% at 20℃; for 0.5 h; A mixture of 5.26 g (27.6 mmol) B-18 and 7.63 g (0.055 mol) potassium carbonate in 90 mL MeOH is stirred at RT for 30 min. The reaction mixture is concentrated under reduced pressure, the residue is taken up in 50 mL DCM and extracted with 50 mL water. The organic layer is dried over MgS04 and the solvent is removed under reduced pressure. The crude product can be used without further purification. Yield: 3.15 g (96percent).
96% at 20℃; for 0.5 h; A mixture of 5.26 g (27.6 mmol) D-9 and 7.63 g (0.055 mol) potassium carbonate in 90 mL MeOH is stirred at RT for 30 min.
The reaction mixture is concentrated under reduced pressure, the residue is taken up in 50 mL DCM and extracted with 50 mL water.
The organic layer is dried over MgSO4 and the solvent is removed under reduced pressure.
The crude product can be used without further purification. Yield: 3.15 g (96percent).
68% With methanol; sodium hydroxide In tetrahydrofuran at 20℃; for 4 h; A solution of sodium hydroxide (1.00 g) in methanol (10 mL) was added to a solution of 5-[(trimethylsilyl)ethynyl]pyridine-3-amine (1.90 g, 10 mmol) in tetrahydrofuran (10 mL) at room temperature, and stirred for 4 hours. Theresulting solution was diluted with water and extraction was carried with ethyl acetate. The organic layer was washedwith saturated saline, dried with anhydrous sodium sulfate, and then the solvent was distilled away under a reducedpressure. The residue was purified by silica gel column chromatography (hexane/ethyl acetate (v/v) = 50/50 → 25/75)to obtain the title compound (800.1 mg, 68percent) as a brown powder.1H NMR (400 MHz, CDCl3) δ 8.13 (1H, d, J = 1.6 Hz), 8.05 (1H, d, J = 2.4 Hz), 7.05 (1H, dd, J = 2.4, 1.6 Hz), 3.72 (2H,br s), 3.14 (1H, s)
Reference: [1] Patent: WO2012/101186, 2012, A1, . Location in patent: Page/Page column 59
[2] Patent: US2013/23533, 2013, A1, . Location in patent: Paragraph 0264; 0265
[3] Patent: EP3127900, 2017, A1, . Location in patent: Paragraph 0136; 0137
[4] Patent: WO2012/101184, 2012, A1, . Location in patent: Page/Page column 61; 62
[5] Patent: EP2546249, 2013, A1, . Location in patent: Paragraph 0242; 0243
  • 2
  • [ 905439-58-9 ]
  • [ 667932-40-3 ]
YieldReaction ConditionsOperation in experiment
58% With sodium hydroxide In toluene for 5 h; Heating / reflux Intermediate 33; 5-Ethynyl-pyridin-3-ylamine4-(5-Amino-pyridin-3-yl)-2-methyl-but-3-yn-2-ol (Intermediate 32) (40 g) was added to toluene (350 mL), this was heated at reflux before the slow addition of crushed NaOH (13.8 g), the reaction was refluxed for 5 hours, after which the solvent was removed in vacuo to yield a black viscous oil. This was treated with aqueous NaHCO3 (300 mL), extracted with diethyl ether (3 x 300 mL), dried (MgSO4) and solvent removed in vacuo to yield a black gum. This was purified via kulgohlor bulb to bulb distillation at 14O0C (at) 0.32 mmHg. White solid obtained (15.5 g, 58percent over two steps);1HNMR (300.072 MHz, cdcl3) δ 8.13 (s, IH), 8.03 (s, IH), 7.05 (s, IH), 3.76 (brs, 2H), 3.14 (s, IH); MS m/e MH+ + MeCN 160.
Reference: [1] Patent: WO2006/82373, 2006, A1, . Location in patent: Page/Page column 120
  • 3
  • [ 13535-01-8 ]
  • [ 667932-40-3 ]
Reference: [1] Patent: WO2012/101184, 2012, A1,
[2] Patent: WO2012/101186, 2012, A1,
[3] Patent: EP2546249, 2013, A1,
[4] Patent: US2013/23533, 2013, A1,
[5] Dalton Transactions, 2016, vol. 45, # 19, p. 8050 - 8060
[6] Patent: EP3127900, 2017, A1,
Same Skeleton Products
Historical Records

Related Parent Nucleus of
[ 667932-40-3 ]

Pyridines

Chemical Structure| 3430-19-1

[ 3430-19-1 ]

3-Amino-5-methylpyridine

Similarity: 0.84

Chemical Structure| 3430-27-1

[ 3430-27-1 ]

3-Amino-4-methylpyridine

Similarity: 0.81

Chemical Structure| 66093-07-0

[ 66093-07-0 ]

5,6-Dimethylpyridin-3-amine

Similarity: 0.78

Chemical Structure| 2510-22-7

[ 2510-22-7 ]

4-Ethynylpyridine

Similarity: 0.77

Chemical Structure| 31676-54-7

[ 31676-54-7 ]

3-Amino-5-phenylpyridine

Similarity: 0.77