[ CAS No. 3304-70-9 ] {[proInfo.proName]}

Name: 3304-70-9|Dimethyl 4,5-imidazoledicarboxylate|98%
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SKU: A344282
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3d Animation Molecule Structure of 3304-70-9

Structure of 3304-70-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 3304-70-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 3304-70-9 ]

SDS Specification

Alternatived Products of [ 3304-70-9 ]

Product Details of [ 3304-70-9 ]

CAS No. :	3304-70-9	MDL No. :	MFCD00051338
Formula :	C₇H₈N₂O₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CUIWFAXEALIQJS-UHFFFAOYSA-N
M.W :	184.15	Pubchem ID :	76810
Synonyms :

Calculated chemistry of [ 3304-70-9 ]

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.29
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.15
TPSA :	81.28 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) :	-7.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.41
Log Po/w (XLOGP3) :	0.43
Log Po/w (WLOGP) :	-0.02
Log Po/w (MLOGP) :	-0.72
Log Po/w (SILICOS-IT) :	0.67
Consensus Log Po/w :	0.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.27
Solubility :	9.82 mg/ml ; 0.0533 mol/l
Class :	Very soluble
Log S (Ali) :	-1.7
Solubility :	3.64 mg/ml ; 0.0198 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.39
Solubility :	7.52 mg/ml ; 0.0408 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.98

Safety of [ 3304-70-9 ]

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 [ 3304-70-9 ]

* 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 [ 3304-70-9 ]
Downstream synthetic route of [ 3304-70-9 ]

[ 3304-70-9 ] Synthesis Path-Upstream 1~2

1
[ 67-56-1 ]
[ 570-22-9 ]
[ 3304-70-9 ]

Reference： [1] Green Chemistry, 2013, vol. 15, # 10, p. 2740 - 2746
[2] European Journal of Organic Chemistry, 2015, vol. 2015, # 1, p. 188 - 194
[3] Synthetic Communications, 2003, vol. 33, # 14, p. 2429 - 2435
[4] Journal of the Chemical Society, 1945, p. 229
[5] Anales de la Real Sociedad Espanola de Fisica y Quimica, Serie B: Quimica, 1954, vol. 48, p. 89,95
[6] Journal of the Chemical Society, 1945, p. 229
[7] An. Inst. Farmacol. espan., 1958, vol. 7, p. 215,225, 227
[8] Tetrahedron, 2016, vol. 72, # 38, p. 5729 - 5743

2
[ 67-56-1 ]
[ 59157-08-3 ]
[ 3304-70-9 ]

Reference： [1] Doklady Chemistry, 1980, vol. 255, p. 516 - 518[2] Dokl. Akad. Nauk SSSR Ser. Khim., 1980, vol. 255, # 2, p. 359 - 361

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