[ CAS No. 4498-74-2 ] {[proInfo.proName]}

Name: 4498-74-2|3-Benzyl-1H-indazole|95%
Brand: Ambeed
SKU: A327582
Price: 63.0 USD
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2D 3D

Structure of 4498-74-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 4498-74-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 4498-74-2 ]

SDS Specification

Alternatived Products of [ 4498-74-2 ]

Product Details of [ 4498-74-2 ]

CAS No. :	4498-74-2	MDL No. :	MFCD01565718
Formula :	C₁₄H₁₂N₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XSFVAQRSZSENGO-UHFFFAOYSA-N
M.W :	208.26	Pubchem ID :	3139604
Synonyms :

Calculated chemistry of [ 4498-74-2 ]

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.07
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	65.55
TPSA :	28.68 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.69
Log Po/w (XLOGP3) :	3.51
Log Po/w (WLOGP) :	3.15
Log Po/w (MLOGP) :	2.94
Log Po/w (SILICOS-IT) :	3.93
Consensus Log Po/w :	3.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.9
Solubility :	0.026 mg/ml ; 0.000125 mol/l
Class :	Soluble
Log S (Ali) :	-3.8
Solubility :	0.0333 mg/ml ; 0.00016 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.84
Solubility :	0.000302 mg/ml ; 0.00000145 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.94

Safety of [ 4498-74-2 ]

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 [ 4498-74-2 ]

* 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.

Upstream synthesis route of [ 4498-74-2 ]
Downstream synthetic route of [ 4498-74-2 ]

[ 4498-74-2 ] Synthesis Path-Upstream 1~10

1
[ 1010690-94-4 ]
[ 4498-74-2 ]

Reference： [1] Organic Letters, 2008, vol. 10, # 5, p. 1021 - 1023
[2] Organic Syntheses, 2011, vol. 88, p. 33 - 41

2
[ 89346-69-0 ]
[ 776-35-2 ]
[ 4498-74-2 ]

Reference： [1] Journal of Organic Chemistry, 1984, vol. 49, # 9, p. 1594 - 1603

3
[ 51463-49-1 ]
[ 88284-48-4 ]
[ 4498-74-2 ]

Reference： [1] Journal of Organic Chemistry, 2018, vol. 83, # 3, p. 1591 - 1597

4
[ 21375-88-2 ]
[ 4498-74-2 ]