[ CAS No. 10167-97-2 ] {[proInfo.proName]}

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Quality Control of [ 10167-97-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 10167-97-2 ]

SDS Specification

Alternatived Products of [ 10167-97-2 ]

Product Details of [ 10167-97-2 ]

CAS No. :	10167-97-2	MDL No. :	MFCD07374873
Formula :	C₆H₈N₂O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XJKJHILCYUUVSJ-UHFFFAOYSA-N
M.W :	124.14	Pubchem ID :	11320934
Synonyms :

Calculated chemistry of [ 10167-97-2 ] Expand+

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.13
TPSA :	48.14 ?2

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) :	1.64
Log Po/w (XLOGP3) :	0.48
Log Po/w (WLOGP) :	0.68
Log Po/w (MLOGP) :	-0.07
Log Po/w (SILICOS-IT) :	0.64
Consensus Log Po/w :	0.67

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 :	5.68 mg/ml ; 0.0458 mol/l
Class :	Very soluble
Log S (Ali) :	-1.06
Solubility :	10.8 mg/ml ; 0.087 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.75
Solubility :	2.21 mg/ml ; 0.0178 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.68

Safety of [ 10167-97-2 ]

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

Application In Synthesis of [ 10167-97-2 ]

* 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 [ 10167-97-2 ]

[ 10167-97-2 ] Synthesis Path-Downstream 1~16

1
[ 63920-75-2 ]
[ 10167-97-2 ]
2-amino-4,6-dimethoxy-<i>N</i>-(5-methoxy-pyridin-2-yl)-benzamide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2006,vol. 49,p. 2440 - 2455

2
[ 62266-36-8 ]
[ 10167-97-2 ]
2-methylene-cyclopropanecarboxylic acid (5-methoxy-pyridin-2-yl)-amide [ No CAS ]

Reference： [1]Organic Letters,2006,vol. 8,p. 5521 - 5524

3
[ 10167-97-2 ]
[ 55717-46-9 ]

Yield	Reaction Conditions	Operation in experiment
51.8%	With sulfuric acid; at 90 - 93℃; for 24h;	95 percent H2SO4 (10 mL) was stirred at 80 °C, compound 5 (5 mmol, 0.62 g) was added dropwise to the stirred solution keeping the temperature at 80-85 °C. After the addition, stirring was continued at 90-93 °C for about 24 h until 5 can not be detected by TLC. The reaction mixture was poured into crash ice (100 g) and the solution was adjusted to pH 7-8 by gradual addition of Na2CO3. The resulting mixture was extracted several times with diethyl ether (Scheme-I). The combined organic phases were dried with anhydrous Na2SO4 and the solvent was removed in vacuo. The residue was purified by column chromatography on silica gel (gradient elution: CH3OH/CH2Cl2 = 1:9) to give taupe solid 6 (0.29 g, yield = 51.8 percent). 1H NMR (400 Hz, DMSO-d6), delta (ppm): 5.200 (br, 2H, NH2), 6.327-6.350 (t, 1H, pyr-H), 6.893-6.923 (dd, 1H, pyr-H), 7.497-7.506 (dd, 1H, pyr-H), 8.636 (s, 1H, OH). 13C NMR (100 MHz, DMSO-d6), delta (ppm): 110.00, 128.16, 131.65, 145.25, 150.04.
44%		A solution of compound 119 in a 48percent aqueous HBr solution was refluxed overnight. The reaction mixture was concentrated under reduced pressure. The crude product was purified by column chromatography (dichloromethane / methanol (7M NH3) 9:1) to give 6-amino-pyridin-3-ol (120) (6.9 g, yield = 44percent) as dark brown crystals. 1H NMR (delta, DMSO-D6): 5.19 (2H, s), 6.33 (IH, d, J = 8.7 Hz), 6.90 (IH, dd, J = 8.7, 3.0 Hz), 7.50 (IH, d, J = 3.0 Hz), 8.61 (IH, s).

Reference： [1]Asian Journal of Chemistry,2016,vol. 28,p. 1403 - 1404
[2]Patent: WO2007/113290,2007,A1 .Location in patent: Page/Page column 40; 42

4
[ 37904-72-6 ]
[ 10167-97-2 ]
4-(6-methoxy-imidazo[1,2-a]pyridin-2-yl)-N,N-dimethylbenzenamine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
41%		4-(6-methoxy-H-imidazo[l,2-a]pyridin-2-yl)-N,N-dimethylbenzenamine (L9).; In a 2-necked round bottomed flask equipped with a condenser and under nitrogen flow were introduced the <strong>[10167-97-2]2-amino-5-methoxypyridine</strong> (0.15 g, 1.17 mmol), the 2-bromo-4'- dimethylamino-acetophenone (0.31 g, 1.29 mmol) and 14 mL of absolute EtOH. The reaction mixture was stirred at reflux for 2 h. After it cooled down, NaHCO3 (0.15 g, 1.75 mmol) was added, the mixture was refluxed for another 6 hrs. After the solvent was removed, the residue was dissolved in AcOEt. The organic phase was washed with water, dried over MgSO4, and filtered. The solvent was removed to afford 0.271 g crude product, which was purified by FCC (DCM/ AcOEt = 1:1) to give 0.129 g (yield 41percent) of the product as yellow solid. M.p. = <n="16"/>177-179°C. 1H NMR (270 MHz; CDCl3), delta 7.82 (d, 3JHH = 8.7 Hz, 2H, Ar-H), 7.71 (s, IH, H-3), 7.65 (s, IH, Ar-H), 7.53 (d, 3JHH = 9.6 Hz, IH, Ar-H), 6.96 (dd, 3JHH = 9.6, 4JHH = 1.8, IH, Ar-H), 6.81 (d, 3JHH = 8.8, 2H, Ar-H), 3.84 (s, 3H, OCH3), 3.02 (s, 6H, NCH3); 13C(1H) NMR (125 MHz, CDCl3), delta 151.0, 150.4, 149.2, 146.0, 143.0, 126.8 (Ph-2,6), 119.2 (C7), 117.0 (C8), 112.5 (Ph-3,5), 107.6 (C3), 106.2 (C5), 56.2 (OCH3), 40.5 (NCH3). m/z (EI-MS): 267 (At), 252 (M+-CH3); CaIc. C16HnN3O: C, 71.89; H, 6.41; N, 15.72. Found: C, 71.60; H, 6.62; N, 15.96.

Reference： [1]Journal of Medicinal Chemistry,2007,vol. 50,p. 4746 - 4758
[2]Patent: WO2007/124345,2007,A2 .Location in patent: Page/Page column 13-14

5
[ 10167-97-2 ]
5-methoxy-5'-methyl-2,2'-bipyridine [ No CAS ]

Reference： [1]European Journal of Organic Chemistry,2003,p. 3948 - 3957

6
[ 477889-91-1 ]
[ 10167-97-2 ]