[ CAS No. 936-05-0 ] {[proInfo.proName]}

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Quality Control of [ 936-05-0 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 936-05-0 ]

SDS Specification

Alternatived Products of [ 936-05-0 ]

Product Details of [ 936-05-0 ]

CAS No. :	936-05-0	MDL No. :	MFCD00159675
Formula :	C₅H₇N₃O₃	Boiling Point :	-
Linear Structure Formula :	NO₂CCHNC(CH₂OH)N(CH₃)	InChI Key :	JSAQDPJIVQMBAY-UHFFFAOYSA-N
M.W :	157.13	Pubchem ID :	557356
Synonyms :	Hydroxy Dimetridazole;2-Hydroxymethyl-1-methyl-5-Nitroimidazole	Chemical Name :	(1-Methyl-5-nitro-1H-imidazol-2-yl)methanol

Calculated chemistry of [ 936-05-0 ] Expand+

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.4
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.44
TPSA :	83.87 ?2

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) :	-7.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.86
Log Po/w (XLOGP3) :	-0.37
Log Po/w (WLOGP) :	-0.33
Log Po/w (MLOGP) :	-1.16
Log Po/w (SILICOS-IT) :	-1.89
Consensus Log Po/w :	-0.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.79
Solubility :	25.8 mg/ml ; 0.164 mol/l
Class :	Very soluble
Log S (Ali) :	-0.93
Solubility :	18.5 mg/ml ; 0.118 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.01
Solubility :	159.0 mg/ml ; 1.01 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.29

Safety of [ 936-05-0 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 936-05-0 ]

* 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 [ 936-05-0 ]

[ 936-05-0 ] Synthesis Path-Upstream 1~1

1
[ 936-05-0 ]
[ 59729-37-2 ]

Reference： [1] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 3, p. 1015 - 1018

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Isomers

Technical Information

? Appel Reaction ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Chugaev Reaction ? Corey-Kim Oxidation ? Dess-Martin Oxidation ? Hydride Reductions ? Jones Oxidation ? Martin's Sulfurane Dehydrating Reagent ? Mitsunobu Reaction ? Moffatt Oxidation ? Oxidation of Alcohols by DMSO ? Preparation of Alcohols ? Preparation of Amines ? Reactions of Alcohols ? Reactions with Organometallic Reagents ? Ritter Reaction ? Sharpless Olefin Synthesis ? Swern Oxidation

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Related Parent Nucleus of
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