[ CAS No. 2077-19-2 ] {[proInfo.proName]}

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2D 3D

Structure of 2077-19-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2077-19-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 2077-19-2 ]

SDS Specification

Alternatived Products of [ 2077-19-2 ]

Product Details of [ 2077-19-2 ]

CAS No. :	2077-19-2	MDL No. :	MFCD11870096
Formula :	C₉H₁₁BrO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AOGYBHJTXLXRSM-UHFFFAOYSA-N
M.W :	215.09	Pubchem ID :	12681920
Synonyms :

Calculated chemistry of [ 2077-19-2 ] Expand+

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.77
TPSA :	20.23 ?2

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) :	-5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.45
Log Po/w (XLOGP3) :	2.32
Log Po/w (WLOGP) :	2.57
Log Po/w (MLOGP) :	2.91
Log Po/w (SILICOS-IT) :	2.69
Consensus Log Po/w :	2.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.97
Solubility :	0.229 mg/ml ; 0.00106 mol/l
Class :	Soluble
Log S (Ali) :	-2.38
Solubility :	0.889 mg/ml ; 0.00414 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.5
Solubility :	0.0674 mg/ml ; 0.000313 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.23

Safety of [ 2077-19-2 ]

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 [ 2077-19-2 ]

* 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 [ 2077-19-2 ]
Downstream synthetic route of [ 2077-19-2 ]

[ 2077-19-2 ] Synthesis Path-Upstream 1~1

1
[ 5419-55-6 ]
[ 2077-19-2 ]
[ 886593-45-9 ]

Yield	Reaction Conditions	Operation in experiment
13%	Stage #1: With n-butyllithium In tetrahydrofuran; hexanes at -78℃; for 3.5 h; Stage #2: at 20℃; for 72 h;	PREPARATION 33; 2-(4-phenylboronic acid)propan-2-ol. n-BuLi (2.5 M in hexanes, 1.00 mL, 2.5 mmol) was added to a -78°C solution of PP51 (0.50 g, 2.33 mmol) in THF (20 mL). After 1.5 hrs, an additional 0.95 mL n-BuLi (2.38 mmol) was added and the mixture was stirred for 2 additional hrs. Triisopropyl borate (1.08 mL, 4.66 mmol) was added and the reaction was warmed to rt and stirred for 3 days. 1 N HCI was added and the mixture was extracted 3x with EtOAc. The extracts were washed with brine, dried (MgSO₄) and concentrated to give 0.29 g of crude product. Chromatography, first flushing with 50percent EtOAc/ hexanes and then eluting with 10percent MeOH/EtOAc, gave partially EPO <DP n="77"/>pure material which was then triturated with ether to yield 51 mg (13percent) of PP33 as a white solid: NMR (MeOH-d4) 7.67 (d, J = 8.3 Hz, 1 H), 7.54 (d, J = 7.88 Hz, 1 H), 7.45-7.40 (m, 2H), 1.97 (s, 6H).

Reference： [1] Patent: WO2006/48727, 2006, A1, . Location in patent: Page/Page column 75-76

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Isomers

Technical Information

? Alkyl Halide Occurrence ? Appel Reaction ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Chugaev Reaction ? Corey-Kim Oxidation ? Dess-Martin Oxidation ? Friedel-Crafts Reaction ? General Reactivity ? Grignard Reaction ? Hiyama Cross-Coupling Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Jones Oxidation ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Martin's Sulfurane Dehydrating Reagent ? Mitsunobu Reaction ? Moffatt Oxidation ? Oxidation of Alcohols by DMSO ? Preparation of Alcohols ? Preparation of Alkylbenzene ? Preparation of Amines ? Reactions of Alcohols ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Dihalides ? Reactions with Organometallic Reagents ? Ritter Reaction ? Sharpless Olefin Synthesis ? Stille Coupling ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Swern Oxidation ? Vilsmeier-Haack Reaction

Historical Records

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[ 2077-19-2 ]

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P337 + P313	IF eye irritation persists: Get medical advice/attention.
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H200	Unstable explosive
H201	Explosive; mass explosion hazard
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H401	Toxic to aquatic life
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H411	Toxic to aquatic life with long-lasting effects
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H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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[ CAS No. 2077-19-2 ] {[proInfo.proName]}

Quality Control of [ 2077-19-2 ]

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Product Details of [ 2077-19-2 ]