[ CAS No. 174180-57-5 ]

Name: 174180-57-5|3-(Bromomethyl)-1-methyl-1H-indazole|95%
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SKU: A413358
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3d Animation Molecule Structure of 174180-57-5

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Quality Control of [ 174180-57-5 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 174180-57-5 ]

SDS Specification

Alternatived Products of [ 174180-57-5 ]

Product Details of [ 174180-57-5 ]

CAS No. :	174180-57-5	MDL No. :	MFCD22412488
Formula :	C₉H₉BrN₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RCHJAMWXOFEHBQ-UHFFFAOYSA-N
M.W :	225.09	Pubchem ID :	10775548
Synonyms :

Calculated chemistry of [ 174180-57-5 ]

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.22
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.83
TPSA :	17.82 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.07
Log Po/w (XLOGP3) :	2.16
Log Po/w (WLOGP) :	2.32
Log Po/w (MLOGP) :	2.22
Log Po/w (SILICOS-IT) :	2.41
Consensus Log Po/w :	2.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.09
Solubility :	0.185 mg/ml ; 0.000822 mol/l
Class :	Soluble
Log S (Ali) :	-2.17
Solubility :	1.53 mg/ml ; 0.00681 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.74
Solubility :	0.0412 mg/ml ; 0.000183 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.93

Safety of [ 174180-57-5 ]

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P260-P270-P264-P280-P303+P361+P353-P301+P330+P331-P363-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P405	UN#:	1759
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

Application In Synthesis of [ 174180-57-5 ]

* 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.

Downstream synthetic route of [ 174180-57-5 ]

[ 174180-57-5 ] Synthesis Path-Downstream 1~8

1
[ 174180-57-5 ]
[ 174180-45-1 ]
[ 174181-81-8 ]

Yield	Reaction Conditions	Operation in experiment
	In hexane; water; ethyl acetate; N,N-dimethyl-formamide; toluene; acetonitrile;	Example 44 N-Isopropyl-N-(4-methoxy-phenyl)-2-[3-(1-methyl-1H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-2,3,4,5-tetrahydro-benzo[b][1,4]diazepin-1-yl]acetamide To a stirring solution of 330 mg (0.73 mmol) of 2-(2,4-dioxo-5-phenyl-2,3,4,5-tetrahydro-benzo[b][1,4]diazepin-1-yl)-N-isopropyl-N-(4-methoxy-phenyl) acetamide, prepared as in Intermediate 4, in 10 mL DMF at 0 C. is added dropwise over 5 min 1.75 mL (0.87 mmol, 1.1 equiv) of a 0.5M solution of KN(TMS)2 in toluene. The resulting solution is stirred 10 min, then a solution of 180 mg (1.18 mmol, 1.1 equiv) of <strong>[174180-57-5]1-methyl-3-bromomethyl-1H-indazole</strong> in 3 mL DMF is added. The resulting solution is stirred 3 h at RT and then quenched with 5 mL of H2 O. The reaction mixture is poured into 50 mL of EtOAc and extracted with H2 O (2*50 mL). The organic layer is separated, dried (MgSO4), and the solvents removed in vacuo. Purification by silica gel flash column chromatography using hexane/EtOAc 2/1 as eluent followed by further purification via silica gel MPLC using a Si60 column and hexane/EtOAc 1/1 as eluent followed by lyophilization in acetonitrile/H2 O afforded 100 mg of the title compound as a white amorphous solid: 1 H NMR (CDCl3, 300 MHz) delta7.74 (d, 1H, J=8.3), 7.25-6.76 (m, 16H), 4.85 (m, 1H), 4.11 (s, br, 2H), 3.97 (dd, 1H, J=5.6, 7.8), 3.77 (s, 3H), 3.70 (s, 3H), 3.63 (dd, 1H, J=7.8, 15.9), 3.48 (dd, 1H, J=5.6, 15.9), 0.92 (d, 6H, J=6.8); low resolution MS (FAB)m/e 602 (MH+), 437. Anal. (C36 H35 N5 O4) Calcd. C, 71.86; H, 5.86; N, 11.64; Found C, 71.69; H, 5.91; N, 11.56.

Reference： [1]Journal of Medicinal Chemistry,1996,vol. 39,p. 2655 - 2658
[2]Journal of Medicinal Chemistry,1997,vol. 40,p. 2706 - 2725
[3]Patent: US5859007,1999,A

2
[ 1578-96-7 ]
[ 174180-57-5 ]

Yield	Reaction Conditions	Operation in experiment
	With bromine; triphenylphosphine; In hexane; ethyl acetate; acetonitrile;	1-Methyl-3-bromomethyl-1H-indazole To a stirring solution of 692 mg (2.64 mmol, 1.3 equiv) of triphenylphosphine in 10 mL of acetonitrile at 0 C. is added 125 muL (2.44 mmol, 1.2 equiv) of Br2. The resulting orange-yellow suspension is stirred 10 min at 0 C., then a solution of 330 mg (2.03 mmol) of (1-Methyl-1H-indazol-3-yl) methanol, prepared as in Intermediate 24, in 5 mL of acetonitrile is added over 2 min. The resulting solution is stirred 1.5 h at RT, and the solvent is removed in vacuo. Purification of the residue by silica gel flash column chromatography using hexane/EtOAc 5/1 as eluent afforded 185 mg of the title compound as a yellow solid: 1 H NMR (CDCl3, 300 MHz) delta7.82 (d, 1H), 7.40 (m, 2H), 7.22 (m, 1H), 4.82 (s, 2H), 4.03 (s, 3H); Rf =0.87 in hexane/EtOAc 1/1.

Reference： [1]Journal of Medicinal Chemistry,1997,vol. 40,p. 2706 - 2725
[2]Patent: US5859007,1999,A

3
[ 174180-57-5 ]
N-Isopropyl-N-(4-methoxy-phenyl)-2-[3-(1-methyl-1H-indazol-3-ylmethyl)-3-methyl-2,4-dioxo-5-phenyl-2,3,4,5-tetrahydro-benzo[b][1,4]diazepin-1-yl]acetamide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1997,vol. 40,p. 2706 - 2725

4
[ 174180-57-5 ]
C₃₀H₃₃ClN₈O₃ [ No CAS ]