[ CAS No. 696-45-7 ] {[proInfo.proName]}

Name: 696-45-7|4-Amino-6-methoxypyrimidine|98%
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SKU: A108326
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Quality Control of [ 696-45-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 696-45-7 ]

SDS Specification

Alternatived Products of [ 696-45-7 ]

Product Details of [ 696-45-7 ]

CAS No. :	696-45-7	MDL No. :	MFCD00129983
Formula :	C₅H₇N₃O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VELRBZDRGTVGGT-UHFFFAOYSA-N
M.W :	125.13	Pubchem ID :	735731
Synonyms :

Calculated chemistry of [ 696-45-7 ]

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	32.93
TPSA :	61.03 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) :	-6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.32
Log Po/w (XLOGP3) :	0.31
Log Po/w (WLOGP) :	0.08
Log Po/w (MLOGP) :	-0.9
Log Po/w (SILICOS-IT) :	0.2
Consensus Log Po/w :	0.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.24
Solubility :	7.23 mg/ml ; 0.0578 mol/l
Class :	Very soluble
Log S (Ali) :	-1.15
Solubility :	8.77 mg/ml ; 0.0701 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.38
Solubility :	5.24 mg/ml ; 0.0419 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.86

Safety of [ 696-45-7 ]

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 [ 696-45-7 ]

* 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 [ 696-45-7 ]
Downstream synthetic route of [ 696-45-7 ]

[ 696-45-7 ] Synthesis Path-Upstream 1~2

1
[ 3289-53-0 ]
[ 696-45-7 ]

Reference： [1] Justus Liebigs Annalen der Chemie, 1958, vol. 612, p. 163,164
[2] Synlett, 2002, # 2, p. 255 - 258

2
[ 696-45-7 ]
[ 6128-06-9 ]

Reference： [1] Synlett, 2002, # 2, p. 255 - 258

[ 696-45-7 ] Synthesis Path-Downstream 1~58

1
[ 696-45-7 ]
[ 108-24-7 ]
[ 3289-64-3 ]

Reference： [1]Justus Liebigs Annalen der Chemie,1958,vol. 612,p. 163,164

2
[ 3289-53-0 ]
[ 696-45-7 ]

Reference： [1]Justus Liebigs Annalen der Chemie,1958,vol. 612,p. 163,164
[2]Synlett,2002,p. 255 - 258

3
[ 696-45-7 ]
[ 75-18-3 ]
[ 89332-78-5 ]

Reference： [1]Australian Journal of Chemistry,1983,vol. 36,p. 2119 - 2122

4
[ 696-45-7 ]
[ 98-74-8 ]
[ 1748-50-1 ]

Reference： [1]Pharmaceutical Chemistry Journal,1980,vol. 14,p. 640 - 644
Khimiko-Farmatsevticheskii Zhurnal,1980,vol. 14,p. 87 - 91

5
[ 696-45-7 ]
[ 87-13-8 ]
[ 76621-00-6 ]

Reference： [1]Chemical and pharmaceutical bulletin,1980,vol. 28,p. 2148 - 2153

7
[ 101012-11-7 ]
palladium/charcoal [ No CAS ]
methanol.KOH [ No CAS ]
[ 696-45-7 ]

Reference： [1]Yakugaku Zasshi/Journal of the Pharmaceutical Society of Japan,1942,vol. 62,p. 315,333; dtsch. Ref. S. 95, 106
Chem.Abstr.,1951,p. 5150

8
[ 696-45-7 ]
[ 6128-06-9 ]

Reference： [1]Synlett,2002,p. 255 - 258

9
[ 696-45-7 ]
[ 709025-35-4 ]
2-(6-methoxy-pyrimidin-4-ylamino)-benzothiazole-6-carboxylic acid (2-chloro-6-methyl-phenyl)-amide [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2003,vol. 13,p. 2587 - 2590

10
[ 696-45-7 ]
[ 25084-14-4 ]
5-nitro-furan-2-carboxylic acid (6-methoxy-pyrimidin-4-yl)-amide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
40%	With pyridine; In dichloromethane; at 50℃; for 14h;	To the mixture of 5-nitro-furan-2-carbonyl chloride (667 mg, 3. 8 MMOL) in CH2CI2 (5 ML) was added 4-amino 6-methoxy pyrimidine (475 mg, 3. 8 MMOL) followed by pyridine (5 ML) and reaction was stirred for 14 hr. at 50°C. The reaction was followed as explained in method 2 to yield 550 mg (40percent) of compound 51. TLC: Rf 0. 53 (1: 1 hexane: ethyl acetate).'HNMR (500 MHz, CDCI3) : No.4. 04 (3H, s), 7.44 (2H, q, J = 4.04, 8. 06 Hz), 7.65 (1 H, d, J = 0.97 Hz), 8.58 (1H, d, J = 0. 98 Hz), 8.85 (1H, s); CNMR (300 MHZ, CDCIG) : 53.77, 95.60, 111.79, 117.34, 145.98, 154.13, 156.21, 170.80 ; EI-Mass : 263 (M+-1) ; IR : 1576,1684, 3123 cm-1.

Reference： [1]Journal of Medicinal Chemistry,2004,vol. 47,p. 5276 - 5283
[2]Patent: WO2005/7625,2005,A2 .Location in patent: Page 49

11
[ 696-45-7 ]
[ 1207-69-8 ]
acridin-9-yl-(6-methoxypyrimidin-4-yl)amine [ No CAS ]

Reference： [1]European Journal of Medicinal Chemistry,2006,vol. 41,p. 1124 - 1143

12
[ 696-45-7 ]
[ 6484-25-9 ]
(6-methoxypyrimidin-4-yl)-(2-phenylquinazolin-4-yl)-amine [ No CAS ]

Reference： [1]European Journal of Medicinal Chemistry,2006,vol. 41,p. 1124 - 1143

13
[ 696-45-7 ]
[ 407-25-0 ]
2,2,2-trifluoro-N-(6-methoxy-pyrimidin-4-yl)-acetamide [ No CAS ]

Reference： [1]Tetrahedron,2006,vol. 62,p. 5617 - 5625

14
[ 24525-01-7 ]
[ 696-45-7 ]
C₁₉H₁₈N₄SO₃ [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 1193 - 1196

15
[ 500-22-1 ]
[ 696-45-7 ]
[ 24075-35-2 ]
C₁₈H₁₄FN₅O [ No CAS ]