[ CAS No. 71406-78-5 ]

Name: 71406-78-5|Ethyl 4-amino-2-chloropyrimidine-5-carboxylate|97%
Brand: Ambeed
SKU: A132737
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Quality Control of [ 71406-78-5 ]

COA NMR CNMR HPLC LC-MS

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Alternatived Products of [ 71406-78-5 ]

Product Details of [ 71406-78-5 ]

CAS No. :	71406-78-5	MDL No. :	MFCD09860847
Formula :	C₇H₈ClN₃O₂	Boiling Point :	377°C at 760 mmHg
Linear Structure Formula :	-	InChI Key :	-
M.W :	201.61 g/mol	Pubchem ID :	20284979
Synonyms :

Calculated chemistry of of [ 71406-78-5 ]

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.53
TPSA :	78.1 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.76
Log Po/w (XLOGP3) :	1.59
Log Po/w (WLOGP) :	0.9
Log Po/w (MLOGP) :	0.33
Log Po/w (SILICOS-IT) :	0.99
Consensus Log Po/w :	1.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.24
Solubility :	1.17 mg/ml ; 0.00582 mol/l
Class :	Soluble
Log S (Ali) :	-2.84
Solubility :	0.291 mg/ml ; 0.00144 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.4
Solubility :	0.81 mg/ml ; 0.00402 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.91

Safety of [ 71406-78-5 ]

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 [ 71406-78-5 ]

* 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 [ 71406-78-5 ]
Downstream synthetic route of [ 71406-78-5 ]

[ 71406-78-5 ] Synthesis Path-Upstream 1~6

1
[ 51940-64-8 ]
[ 1240597-30-1 ]
[ 71406-78-5 ]

Reference： [1] Patent: WO2013/12915, 2013, A1, . Location in patent: Paragraph 00667-00669

2
[ 3177-20-6 ]
[ 71406-78-5 ]

Reference： [1] Journal of the American Chemical Society, 1942, vol. 64, p. 794,797

3
[ 51940-64-8 ]
[ 71406-78-5 ]

Reference： [1] Justus Liebigs Annalen der Chemie, 1954, vol. 588, p. 45,56

4
[ 28485-17-8 ]
[ 71406-78-5 ]

Reference： [1] Justus Liebigs Annalen der Chemie, 1954, vol. 588, p. 45,56

5
[ 71406-78-5 ]
[ 15400-54-1 ]

Reference： [1] Justus Liebigs Annalen der Chemie, 1954, vol. 588, p. 45,56

6
[ 51940-64-8 ]
[ 1240597-30-1 ]
[ 71406-78-5 ]

Reference： [1] Patent: WO2013/12915, 2013, A1, . Location in patent: Paragraph 00667-00669