[ CAS No. 6245-89-2 ] {[proInfo.proName]}

Name: 6245-89-2|(1H-Indol-3-yl)-1-propanamine|95%
Brand: Ambeed
SKU: A100939
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3d Animation Molecule Structure of 6245-89-2

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Quality Control of [ 6245-89-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 6245-89-2 ]

SDS Specification

Alternatived Products of [ 6245-89-2 ]

Product Details of [ 6245-89-2 ]

CAS No. :	6245-89-2	MDL No. :	MFCD00130194
Formula :	C₁₁H₁₄N₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OOIAXMPVZJKJHK-UHFFFAOYSA-N
M.W :	174.24	Pubchem ID :	28989
Synonyms :

Calculated chemistry of [ 6245-89-2 ]

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.27
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	55.59
TPSA :	41.81 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) :	-6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.72
Log Po/w (XLOGP3) :	1.86
Log Po/w (WLOGP) :	2.06
Log Po/w (MLOGP) :	1.55
Log Po/w (SILICOS-IT) :	2.79
Consensus Log Po/w :	2.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.41
Solubility :	0.684 mg/ml ; 0.00392 mol/l
Class :	Soluble
Log S (Ali) :	-2.36
Solubility :	0.762 mg/ml ; 0.00437 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.13
Solubility :	0.0128 mg/ml ; 0.0000733 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.53

Safety of [ 6245-89-2 ]

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 [ 6245-89-2 ]

* 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 [ 6245-89-2 ]
Downstream synthetic route of [ 6245-89-2 ]

[ 6245-89-2 ] Synthesis Path-Upstream 1~17

1
[ 5814-93-7 ]
[ 6245-89-2 ]

Yield	Reaction Conditions	Operation in experiment
94%	Stage #1: With lithium aluminium tetrahydride In tetrahydrofuran at 0 - 20℃; Reflux Stage #2: With water; sodium hydroxide In tetrahydrofuran at 20℃;	Step 2: To the solution of 3-(1H-indol-3-yl)propylamide (1.85 g, 9.83 mmol) in tetrahydrofuran (50 mL) is added lithium aluminum hydride (1.49 g, 39.31 mmol) at 0° C. The resulting mixture is warmed to room temperature and then refluxed for 2.5 hours. The mixture is then cooled to room temperature and quenched by slow addition of water (2 mL) followed by aqueous 15percent sodium hydroxide (2 mL) and water (2 mL). The mixture is allowed to stir overnight and filtered through celite. The filtrate obtained is evaporated and the residue is subjected to flash column chromatography (50percent dichloromethane: 40percent methanol: 10percent aqueous ammonia (40percent)) to afford 3-(1H-Indol-3-yl)propylamine (1.61 g, 94percent).Example 43-(1H-Indol-3-yl)-propylamine The title compound may be prepared from 3-(1H-indol-3-yl)propanoic acid according to Scheme B.3-(1H-Indol-3-yl)propylamine: ¹H NMR (300 MHz, DMSO-d₆): δ 10.71 (s, 1H), 7.50 (d, J=7.5 Hz, 1H), 7.32 (td, J=8.4, 0.9 Hz, 1H), 7.08 (d, J=1.8 Hz, 1H), 7.04 (td, J=8.1, 1.2 Hz, 1H), 6.95 (td, J=7.2, 0.9 Hz, 1H), 2.69 (m, 2H), 2.59 (m, 2H), 1.71 (m, 2H); MS (ESI) m/z 175.0 (M+H⁺).

Reference： [1] Journal of Medicinal Chemistry, 2018, vol. 61, # 9, p. 4004 - 4019
[2] Patent: US2009/275560, 2009, A1, . Location in patent: Page/Page column 16
[3] Chemistry - A European Journal, 2013, vol. 19, # 51, p. 17595 - 17602
[4] Journal of Medicinal Chemistry, 2004, vol. 47, # 15, p. 3823 - 3842
[5] Journal of the American Chemical Society, 2008, vol. 130, # 12, p. 3853 - 3865
[6] Collection of Czechoslovak Chemical Communications, 2002, vol. 67, # 11, p. 1669 - 1680
[7] Journal of Pharmaceutical and Biomedical Analysis, 2016, vol. 120, p. 419 - 424

2
[ 4414-76-0 ]
[ 6245-89-2 ]

Reference： [1] Journal of Organic Chemistry, 2001, vol. 66, # 16, p. 5303 - 5316
[2] Journal of Organic Chemistry, 2015, vol. 80, # 10, p. 4928 - 4941

3
[ 830-96-6 ]
[ 6245-89-2 ]

Reference： [1] Journal of Medicinal Chemistry, 2004, vol. 47, # 15, p. 3823 - 3842
[2] Collection of Czechoslovak Chemical Communications, 2002, vol. 67, # 11, p. 1669 - 1680
[3] Journal of Agricultural and Food Chemistry, 2012, vol. 60, # 32, p. 7792 - 7798
[4] Chemistry - A European Journal, 2013, vol. 19, # 51, p. 17595 - 17602
[5] MedChemComm, 2016, vol. 7, # 1, p. 128 - 131
[6] Journal of Pharmaceutical and Biomedical Analysis, 2016, vol. 120, p. 419 - 424
[7] Journal of Medicinal Chemistry, 2018, vol. 61, # 9, p. 4004 - 4019

4
[ 21777-18-4 ]
[ 6245-89-2 ]