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[ CAS No. 39885-08-0 ] {[proInfo.proName]}

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2D 3D

Chemical Structure| 39885-08-0

Chemical Structure| 39885-08-0

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Quality Control of [ 39885-08-0 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 39885-08-0 ]

SDS Specification

Alternatived Products of [ 39885-08-0 ]

Product Citations

Product Details of [ 39885-08-0 ]

CAS No. :	39885-08-0	MDL No. :	MFCD09029932
Formula :	C₇H₈ClNO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YKQICINWSAISBB-UHFFFAOYSA-N
M.W :	157.60	Pubchem ID :	21925574
Synonyms :

Calculated chemistry of [ 39885-08-0 ] Expand+

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	41.98
TPSA :	46.25 ?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) :	-6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.55
Log Po/w (XLOGP3) :	1.26
Log Po/w (WLOGP) :	1.27
Log Po/w (MLOGP) :	1.48
Log Po/w (SILICOS-IT) :	1.6
Consensus Log Po/w :	1.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.99
Solubility :	1.62 mg/ml ; 0.0103 mol/l
Class :	Very soluble
Log S (Ali) :	-1.83
Solubility :	2.33 mg/ml ; 0.0148 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.47
Solubility :	0.533 mg/ml ; 0.00338 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.02

Safety of [ 39885-08-0 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 39885-08-0 ]

* 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 [ 39885-08-0 ]
Downstream synthetic route of [ 39885-08-0 ]

[ 39885-08-0 ] Synthesis Path-Upstream 1~1

1
[ 39885-08-0 ]
[ 35490-90-5 ]

Yield	Reaction Conditions	Operation in experiment
96%	With manganese(IV) oxide In diethyl ether for 0.5 h;	To prepare this compound, manganese dioxide (13.6 g, 157 mmol) was added to a solution of 2-(amino-6-chlorophenyl)methanol (2.75 g, 17.5 mmol) in 150 mL diethyl ether. The mixture was stirred for 0.5 hours then filtered through celite and rinsed with ethyl acetate. The filtrate was concentrated under reduced pressure to afford 2.62 g(96percent) of 2-amino-6-chlorobenzaldehyde.
85%	With manganese(IV) oxide In dichloromethane at 20℃; for 23 h; Inert atmosphere	General procedure: To a solution of 1a (1.2?g, 7.61?mmol) in CH₂Cl₂ (20?mL) was added MnO₂ (2.6?g, 30.1?mmol) and stirred at rt under an Ar atmosphere. After 23?h with stirring, the reaction mixture was filtrated and evaporated. The residue was crystallized from AcOEt to give 7a (1.0?g, 85percent) as a yellow needle crystal. Mp 96–97?°C. IR (KBr): 3422, 3315, 1650, 1624, 1542, 1398, 1234, 919, 772?cm^?1. ¹H NMR (400?MHz, CD₃OD) δ: 6.60 (1H, dd, J?=?0.8, 7.6?Hz), 6.68 (1H, td, J?=?0.8, 8.4?Hz), 7.18 (1H, dd, J?=?7.6, 8.4?Hz), 10.41 (1H, d, J?=?0.8?Hz). ¹³C NMR (100?MHz, CD₃OD) δ: 114.6, 117.0, 117.5, 136.7, 140.2, 154.6, 193.3. HRMS (EI) Calcd for C₇H₆ClNO [M]⁺: 155.0138. Found: 155.0141.
10%	With manganese(IV) oxide In diethyl ether at 20℃; for 6 h;	2.30 g (14.6 mmol) of (2-amino-6-chlorophenyl)methanol prepared in step 1, MnO₂ (10 equivalent), and diethylether (50 mL) were mixed together, which was stirred at room temperature for 6 hours. The reaction mixture was filtered with celite pad, and concentrated under reduced pressure. The residue was separated by column chromatography (SiO₂, eluent: hexane/CH₂Cl₂, 5/1->CH₂Cl₂) to give 2.27 g of the target compound 2-amino-6-chlorobenzaldehyde as a yellow solid (14.6 mmol, yield: 10percent). ¹H NMR(300 MHz, CDCl₃) δ 10.48 (s, 1H) , 7.17 (t, J=8.2 Hz, 1H), 6.67 (d, J=7.7 Hz, 1H), 6.54 (d, J=8.4 Hz, 1H) , 6.48 (br s, 2H).

Reference： [1] Patent: WO2006/10142, 2006, A2, . Location in patent: Page/Page column 70; 71
[2] Bioorganic and Medicinal Chemistry, 2012, vol. 20, # 19, p. 5810 - 5831
[3] ChemistryOpen, 2015, vol. 4, # 2, p. 107 - 110
[4] Patent: US2018/105527, 2018, A1, . Location in patent: Paragraph 0786-0788
[5] Organic and Biomolecular Chemistry, 2016, vol. 14, # 38, p. 8966 - 8970

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Technical Information

? Alkyl Halide Occurrence ? 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 ? General Reactivity ? Grignard Reaction ? Hiyama Cross-Coupling Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Jones Oxidation ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? 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 Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions with Organometallic Reagents ? Ritter Reaction ? Sharpless Olefin Synthesis ? Specialized Acylation Reagents-Vilsmeier Reagent ? Stille Coupling ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Swern Oxidation ? Ugi Reaction ? Vilsmeier-Haack Reaction

Historical Records

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