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Chemistry
Organic Building Blocks
Amines
dimethylamino
2-(Dimethylamino)acetyl chloride hydrochloride
Chemistry
Organic Building Blocks
Amines
Chlorides Acyl Chlorides Aliphatic Chain Hydrocarbons
dimethylamino

[ CAS No. 60853-81-8 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 60853-81-8
Chemical Structure| 60853-81-8
Structure of 60853-81-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 60853-81-8 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 60853-81-8 ]

SDS Specification
Alternatived Products of [ 60853-81-8 ]
Product Citations

Product Details of [ 60853-81-8 ]

CAS No. :60853-81-8 MDL No. :MFCD02094025
Formula : C4H9Cl2NO Boiling Point : -
Linear Structure Formula :- InChI Key :MVAXDKDOPWPFML-UHFFFAOYSA-N
M.W : 158.03 Pubchem ID :13994991
Synonyms :

Calculated chemistry of [ 60853-81-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.2
TPSA : 20.31 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.64
Log Po/w (WLOGP) : 1.12
Log Po/w (MLOGP) : 0.46
Log Po/w (SILICOS-IT) : 0.18
Consensus Log Po/w : 0.68

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.72
Solubility : 3.0 mg/ml ; 0.019 mol/l
Class : Very soluble
Log S (Ali) : -1.68
Solubility : 3.31 mg/ml ; 0.0209 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.91
Solubility : 19.3 mg/ml ; 0.122 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.41

Safety of [ 60853-81-8 ]

Signal Word:Danger Class:8,6.1
Precautionary Statements:P260-P264-P270-P280-P301+P310+P330+P331-P303+P361+P353+P310-P304+P340+P310-P305+P351+P338+P310-P363-P405-P501 UN#:2923
Hazard Statements:H301-H314 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 60853-81-8 ]

* 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.

  • Downstream synthetic route of [ 60853-81-8 ]

[ 60853-81-8 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 60853-81-8 ]
  • [ 75747-14-7 ]
  • [ 857402-24-5 ]
YieldReaction ConditionsOperation in experiment
66% 17-Allylaminogeldanamycin (1) (9.1 mg, 0.016 mmol, 1.0 equiv) was dissolved in 1.0 mL dichloromethane and stirred with a 10% aqueous solution of sodium hydrosulfite (1.0 mL). The deep purple solution turned yellow after 5 min and the mixture was stirred for an additional 25 min. The organic layer was removed via syringe and the aqueous solution was extracted with an additional 0.30 mL dichloromethane. The combined organic solutions were washed with brine (1. 0 mL) and then added directly to a solution of dimethylaminoacetyl acid chloride hydrochloride (2.5 mg, 0. 016 mmol, 1.0 equiv) in 0.20 mL dichloromethane. The reaction mixture was stirred for 2 h and poured into a separatory funnel with 3. 0 mL water. The organic layer was extracted and then washed with additional 2.0 mL water. The combined aqueous layers were lyophilized to yield 2 as a white fluffy powder (7.1 mg, 0.011 mmol, 66% yield). The material was analyzed by 1H NMR in D20 and LC-MS.
66% Example 9: Preparation of Dimethylamino Acetate Co-Salt of the Hydroquinone of <strong>[75747-14-7]17-AAG</strong>[0081] <strong>[75747-14-7]17-AAG</strong> (9.1 mg, 0.016 mmol, 1.0 equiv) was dissolved in 1.0 mL dichloromethane and stirred with a 10% aqueous solution of sodium hydrosulfite (1.0 mL). The deep purple solution turned yellow after 5 min and the mixture was stirred for an additional 25 min. The organic layer was removed via syringe and the aqueous solution was extracted with an additional 0.30 mL dichloromethane. The combined organic solutions were washed with brine (1.0 mL) and then added directly to a solution of dimethylaminoacetyl acid chloride hydrochloride (2.5 mg, 0.016 mmol, 1.0 equiv) in 0.20 mL dichloromethane. The reaction mixture was stirred for 2 h and poured into a separatory funnel with 3.0 mL water. The organic layer was extracted and then washed with additional 2.0 mL water. The combined aqueous layers were lyophilized to yield 10 as a white fluffy powder (7.1 mg, 0.011 mmol, 66% yield). The material was analyzed by 1H NMR in D2O and LC-MS.
Reference： [1]Patent: WO2005/63714,2005,A1 .Location in patent: Page/Page column 99
[2]Patent: WO2010/135426,2010,A1 .Location in patent: Page/Page column 55-56

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Chemistry
Organic Building Blocks
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dimethylamino
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Technical Information

• Acyl Group Substitution • Alkyl Halide Occurrence • Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions • Catalytic Hydrogenation • Chan-Lam Coupling Reaction • Complex Metal Hydride Reductions • General Reactivity • Grignard Reaction • Heat of Combustion • Hiyama Cross-Coupling Reaction • Hydride Reductions • Kinetics of Alkyl Halides • Kumada Cross-Coupling Reaction • Leuckart-Wallach Reaction • Mannich Reaction • Petasis Reaction • Preparation of Aldehydes and Ketones • Preparation of Amines • Reactions of Alkyl Halides with Reducing Metals • Reactions of Amines • Rosenmund Reduction • Specialized Acylation Reagents-Ketenes • Specialized Acylation Reagents-Vilsmeier Reagent • Stille Coupling • Substitution and Elimination Reactions of Alkyl Halides • Suzuki Coupling • Ugi Reaction
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