[ CAS No. 675606-20-9 ] {[proInfo.proName]}

Name: 675606-20-9|1-(tert-Butoxycarbonyl)-1H-indole-3-carboxylic acid|95%
Brand: Ambeed
SKU: A227980
Price: 61.0 USD
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2D 3D

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Quality Control of [ 675606-20-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 675606-20-9 ]

SDS Specification

Alternatived Products of [ 675606-20-9 ]

Product Details of [ 675606-20-9 ]

CAS No. :	675606-20-9	MDL No. :	MFCD09909346
Formula :	C₁₄H₁₅NO₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YPTCGAOGZZKVFO-UHFFFAOYSA-N
M.W :	261.27	Pubchem ID :	53440486
Synonyms :

Calculated chemistry of [ 675606-20-9 ]

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.29
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	71.1
TPSA :	68.53 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.38
Log Po/w (XLOGP3) :	3.27
Log Po/w (WLOGP) :	3.12
Log Po/w (MLOGP) :	2.21
Log Po/w (SILICOS-IT) :	1.51
Consensus Log Po/w :	2.5

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.61
Solubility :	0.0647 mg/ml ; 0.000247 mol/l
Class :	Soluble
Log S (Ali) :	-4.38
Solubility :	0.0108 mg/ml ; 0.0000413 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.73
Solubility :	0.482 mg/ml ; 0.00185 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.24

Safety of [ 675606-20-9 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 675606-20-9 ]

* 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 [ 675606-20-9 ]
Downstream synthetic route of [ 675606-20-9 ]

[ 675606-20-9 ] Synthesis Path-Upstream 1~1

1
[ 57476-50-3 ]
[ 675606-20-9 ]

Yield	Reaction Conditions	Operation in experiment
84%	With 2-mesityl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-ium tetrafluoroborate; 1,4-diaza-bicyclo[2.2.2]octane; oxygen In tetrahydrofuran at 20℃; for 16 h;	General procedure: To a dry, two-neck 25 mL round-bottom flask equipped with a magnetic stir bar was added NHC catalyst F (0.025 mmol) and aldehyde 1 (0.5 mmol). The reaction vessel was charged with anhydrous THF (3 mL), followed by flushing with O2 gas. DABCO (0.25 mmol) was added and the flask was again flushed with O2 gas. The reaction mixture was stirred for 16 h at r.t. under an O2 atmosphere (1 atm, O2 balloon). After completion of the reaction, as monitored by TLC, the mixture was diluted with EtOAc (10 mL) and aqueous 1.0 M NaOH solution was added. The aqueous layer was separated, washed with EtOAc (10 mL) and acidified using 3.0 M aqueous HCl solution (10 ml). This aqueous layers were washed with brine, dried over anhydrous Na2SO4 and concentrated under reduced pressure to give the pure desired product.

Reference： [1] Synthesis (Germany), 2018, vol. 50, # 21, p. 4290 - 4294

[ 675606-20-9 ] Synthesis Path-Downstream 1~19

1
[ 675606-20-9 ]
[ 62-53-3 ]
[ 1213775-74-6 ]

Reference： [1]European Journal of Medicinal Chemistry,2010,vol. 45,p. 298 - 310

2
[ 675606-20-9 ]
[ 99-09-2 ]
[ 1213775-75-7 ]

Reference： [1]European Journal of Medicinal Chemistry,2010,vol. 45,p. 298 - 310

3
[ 675606-20-9 ]
[ 2735-04-8 ]
[ 1213775-73-5 ]

Reference： [1]European Journal of Medicinal Chemistry,2010,vol. 45,p. 298 - 310

4
Fmoc-Arg(Pbf)-Wang resin [ No CAS ]
[ 675606-20-9 ]
[ 1308730-66-6 ]
[ 76-05-1 ]
(x)C₂HF₃O₂*C₂₄H₃₁N₇O₅ [ No CAS ]