[ CAS No. 136030-00-7 ] {[proInfo.proName]}

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2D 3D

Structure of 136030-00-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 136030-00-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 136030-00-7 ]

SDS Specification

Alternatived Products of [ 136030-00-7 ]

Product Details of [ 136030-00-7 ]

CAS No. :	136030-00-7	MDL No. :	MFCD00216656
Formula :	C₉H₁₁NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	149.19	Pubchem ID :	-
Synonyms :		Chemical Name :	(1R,2S)-1-Amino-2,3-dihydro-1H-inden-2-ol

Calculated chemistry of [ 136030-00-7 ] Expand+

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	42.94
TPSA :	46.25 ?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) :	-7.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.58
Log Po/w (XLOGP3) :	0.23
Log Po/w (WLOGP) :	0.28
Log Po/w (MLOGP) :	0.87
Log Po/w (SILICOS-IT) :	1.04
Consensus Log Po/w :	0.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.31
Solubility :	7.25 mg/ml ; 0.0486 mol/l
Class :	Very soluble
Log S (Ali) :	-0.76
Solubility :	25.9 mg/ml ; 0.173 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.81
Solubility :	2.29 mg/ml ; 0.0154 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.08

Safety of [ 136030-00-7 ]

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

Application In Synthesis of [ 136030-00-7 ]

* 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 [ 136030-00-7 ]
Downstream synthetic route of [ 136030-00-7 ]

[ 136030-00-7 ] Synthesis Path-Upstream 1~2

1
[ 136030-00-7 ]
[ 10344-69-1 ]
[ 180186-94-1 ]

Yield	Reaction Conditions	Operation in experiment
65%	at 0 - 20℃; for 96 h;	A 3 L round bottom flask was charged with diethyl MALONIMIDATE dihydrochloride (25.8 g, 0.112 moles, 1.0 equiv. ) and DIMETHYLFORMAMIDE (DMF) (320 mL). The mixture was cooled in an ice bath. To this suspension was added (LR, 2S)- (+)-CIS-L-AMINO-2- indanol (40 G, 0.268 moles, 2.4 equivalents), in portions, over twenty minutes. The ice bath then was removed, and the reaction allowed to warm to room temperature, during which time the reaction product precipitated from the reaction. After four days stirring at room temperature, the reaction was filtered. The collected white solid was suspended in CH2Cl2 (450 ML). The mixture then was washed with water (260 ML) and brine (260 mL). The organic lay- er was dried over sodium sulfate (NA2SO4), filtered, and concentrated to an off-white solid. Drying overnight under vacuum provided 23.9 g (65percent yield) of the bis (oxazoline) (4). 1H NMR (300 MHZ/CDCL3) : 6 7. 45 (m, 2H, Ar-H); 7.27-7. 21 (m, 6H, AR-H) ; 5.56 (d, J=7.9 Hz, 2H, N-CH); 5.34 (M, 2H, O-CH) ; 3.39 (DD, J=7.0, 18. 0 Hz, 2H, Ar-CHH); 3 : 26 (S, 2H, -CH2-0); 3.16 (d, J=18.0 Hz, 2H, 14-CHH). The'NMR is consistent with the peak assignments made in WO 00/15599.

Reference： [1] Organic Letters, 2017, vol. 19, # 8, p. 2150 - 2153
[2] Journal of the American Chemical Society, 2018, vol. 140, # 1, p. 139 - 142
[3] Patent: WO2004/96764, 2004, A1, . Location in patent: Page 38
[4] Organic Letters, 2006, vol. 8, # 3, p. 539 - 542

2
[ 136030-00-7 ]
[ 180186-94-1 ]

Reference： [1] Tetrahedron Asymmetry, 2001, vol. 12, # 21, p. 2931 - 2935
[2] Tetrahedron Letters, 1996, vol. 37, # 22, p. 3815 - 3818

[ 136030-00-7 ] Synthesis Path-Downstream 1~6

1
[ 136030-00-7 ]
[ 84946-20-3 ]
(1R,2S)-1-[1-(4-Fluoro-benzyl)-1H-benzoimidazol-2-ylamino]-indan-2-ol [ No CAS ]

Reference： [1]Tetrahedron Letters,1999,vol. 40,p. 6875 - 6879

2
[ 34374-88-4 ]
[ 136030-00-7 ]
C₃₆H₃₃N₃O₆ [ No CAS ]

Reference： [1]Tetrahedron Asymmetry,2007,vol. 18,p. 2820 - 2827

3
tris(dibenzylideneacetone)dipalladium ⁽⁰⁾ [ No CAS ]
[ 136030-00-7 ]
[ 67714-53-8 ]
[ 224311-51-7 ]
[ 865-48-5 ]
[ 535934-27-1 ]

Yield	Reaction Conditions	Operation in experiment
184 mg (65%)	With sodium hydrogencarbonate; In water; ethyl acetate; toluene;	Preparation 1 (1R,2S)-1-[(3,6-diethylpyrazin-2-yl)amino]-2,3-dihydro-1H-inden-2-ol A solution of 3-chloro-2,5-diethylpyrazine (171 mg, 1.0 mmol), (1R,2S)-(+)-cis-1-amino-2-indanol (298 mg, 2.0 mmol), tris(dibenzylideneacetone)dipalladium (0) (28 mg, 0.03 mmol), and 2-(di-tertbutylphosphino)biphenyl (18 mg, 0.06 mmol) in toluene (2.0 mL) was purged with nitrogen and treated with sodium tertbutoxide (135 mg, 1.4 mmol). The resulting brown suspension was heated to 100° C. for 2 hours. At this time, the reaction was quenched with a saturated water solution of NaHCO3 and extracted twice with ethyl acetate (20 mL). The combined organics were washed with brine (15 mL), dried over MgSO4, filtered, and concentrated to give a black solid. This material was purified by biotage MPLC (40 g column, 25percent ethyl acetate/heptane) to afford 184 mg (65percent) of the title compound as a light purple solid. IR (diffuse reflectance) 3435, 3241, 2962, 2935, 2912, 2873, 1581, 1547, 1500, 1453, 1184, 1163, 1047, 744, 733 cm-1; OAMS supporting ions at: ESI+384.0; MS (CI) m/z 284 (MH+); HRMS (FAB) calcd for C17H21N3O +H1 284.1763, found 284.1754. [alpha]25D=12 (c 0.55, methylene chloride); Anal. Calcd for C17H21N3O: C, 72.06; H, 7.47; N, 14.83. Found: C, 72.15; H, 7.53; N, 14.42.

Reference： [1]Patent: US2003/144297,2003,A1

4
[ 1095-03-0 ]
[ 136030-00-7 ]
C₁₅H₁₄BNO₂ [ No CAS ]

Reference： [1]Organic Letters,2014,vol. 16,p. 3780 - 3783

5
[ 136030-00-7 ]
[ 89809-63-2 ]
(3aR,8aS)-2-(5-methoxypyridin-2-yl)-8,8a-dihydro-3aH-indeno[1,2-d]oxazole [ No CAS ]

Reference： [1]Angewandte Chemie - International Edition,2017,vol. 56,p. 11986 - 11989
Angew. Chem.,2017,vol. 129,p. 12148 - 12151,4

6
[ 136030-00-7 ]
[ 148625-35-8 ]
methyl 2-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2H-indazole-5-carboxylate [ No CAS ]

Reference： [1]Chemistry - A European Journal,2018,vol. 24,p. 9090 - 9100

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Isomers

Technical Information

? Appel Reaction ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Chan-Lam Coupling Reaction ? Chugaev Reaction ? Corey-Kim Oxidation ? Dess-Martin Oxidation ? Friedel-Crafts Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Jones Oxidation ? Leuckart-Wallach Reaction ? Mannich Reaction ? Martin's Sulfurane Dehydrating Reagent ? Mitsunobu Reaction ? Moffatt Oxidation ? Oxidation of Alcohols by DMSO ? Petasis Reaction ? Preparation of Alcohols ? Preparation of Alkylbenzene ? Preparation of Amines ? Reactions of Alcohols ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions with Organometallic Reagents ? Ritter Reaction ? Sharpless Olefin Synthesis ? Specialized Acylation Reagents-Vilsmeier Reagent ? Swern Oxidation ? Ugi Reaction ? Vilsmeier-Haack Reaction

Historical Records

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P220	Keep/Store away from clothing/combustible materials.
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P222	Do not allow contact with air.
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P233	Keep container tightly closed.
P234	Keep only in original container.
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P243	Take precautionary measures against static discharge.
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P308 + P313	IF exposed or concerned: Get medical advice/attention.
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P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
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[ CAS No. 136030-00-7 ] {[proInfo.proName]}

Quality Control of [ 136030-00-7 ]

Related Doc. of [ 136030-00-7 ]

Product Details of [ 136030-00-7 ]

Calculated chemistry of [ 136030-00-7 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 136030-00-7 ]

Application In Synthesis of [ 136030-00-7 ]

[ 136030-00-7 ] Synthesis Path-Upstream 1~2

[ 136030-00-7 ] Synthesis Path-Downstream 1~6

Technical Information

Similar Product of [ 136030-00-7 ]

Related Functional Groups of [ 136030-00-7 ]

Aryls

Alcohols

Amines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Similar Product of
[ 136030-00-7 ]

Related Functional Groups of
[ 136030-00-7 ]