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[ CAS No. 3438-16-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 3438-16-2
Chemical Structure| 3438-16-2
Structure of 3438-16-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 3438-16-2 ]

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Product Citations

Product Details of [ 3438-16-2 ]

CAS No. :3438-16-2 MDL No. :MFCD00017546
Formula : C8H7ClO3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :HULDRQRKKXRXBI-UHFFFAOYSA-N
M.W : 186.59 Pubchem ID :76970
Synonyms :

Calculated chemistry of [ 3438-16-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.9
TPSA : 46.53 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) : -6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.57
Log Po/w (XLOGP3) : 1.76
Log Po/w (WLOGP) : 2.05
Log Po/w (MLOGP) : 1.91
Log Po/w (SILICOS-IT) : 1.85
Consensus Log Po/w : 1.83

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.34
Solubility : 0.846 mg/ml ; 0.00453 mol/l
Class : Soluble
Log S (Ali) : -2.35
Solubility : 0.825 mg/ml ; 0.00442 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.52
Solubility : 0.569 mg/ml ; 0.00305 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.39

Safety of [ 3438-16-2 ]

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

Application In Synthesis of [ 3438-16-2 ]

* 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.

  • Downstream synthetic route of [ 3438-16-2 ]

[ 3438-16-2 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 55877-79-7 ]
  • [ 3438-16-2 ]
YieldReaction ConditionsOperation in experiment
With potassium hydroxide; In ethylene glycol; at 170℃; for 7h; General procedure: 2-Ethylbenzonitrile (7.6mmol) and KOH (24.8mmol) were suspended in ethane-1,2-diol (10mL) and stirred at 170C for 7h. Then, the reaction mixture was cooled down to rt, H2O (50mL) was added and the resulting mixture was extracted three times with ether (30mL). pH of the aqueous layer was adjusted to 1 by diluted HCl and the aqueous phase was extracted three times with ether (40mL). Organic phases were collected, extracted three times with H2O (40mL) and dried over Na2SO4. The solvent was removed and obtained compound was directly used in the next step. Yield: 89.0%, white solid; mp: 64-65C; IR: 3400-2300 (b, OH), 2977 (as CH3), 2955 (as CH2), 2869 (s CH3), 1681 ( CO), 1601, 1575, 1488, 1447 ( CC aromatic) cm-1; 1H NMR (DMSO-d6, 300MHz): δ 12.79 (1H, br s, COOH), 7.76 (1H, d, J=7.0Hz), 7.43 (1H, t, J=7.5Hz), 7.33-7.21 (2H, m), 2.90 (2H, q, J=7.4Hz, CH2), 1.14 (3H, t, J=7.4Hz, CH3); 13C NMR (DMSO-d6, 75MHz): δ 169.14, 145.12, 131.96, 130.54, 130.35, 130.34, 126.04, 27.03, 16.32.
  • 2
  • [ 361345-40-6 ]
  • [ 3438-16-2 ]
  • 5-chloro-2-methoxy-N-(3-(piperazin-1-ylmethyl)phenyl)benzamide [ No CAS ]
  • 3
  • [ 361345-40-6 ]
  • [ 3438-16-2 ]
  • tert-butyl 4-(3-(5-chloro-2-methoxybenzamido)benzyl)piperazine-1-carboxylate [ No CAS ]
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Technical Information

• Acidity of Phenols • Acyl Group Substitution • Alkyl Halide Occurrence • Arndt-Eistert Homologation • Benzylic Oxidation • Birch Reduction • Blanc Chloromethylation • Bouveault-Blanc Reduction • Catalytic Hydrogenation • Chan-Lam Coupling Reaction • Complex Metal Hydride Reductions • Electrophilic Substitution of the Phenol Aromatic Ring • Ester Cleavage • Etherification Reaction of Phenolic Hydroxyl Group • Friedel-Crafts Reaction • General Reactivity • Grignard Reaction • Halogenation of Phenols • Hiyama Cross-Coupling Reaction • Hunsdiecker-Borodin Reaction • Hydrogenolysis of Benzyl Ether • Kinetics of Alkyl Halides • Kumada Cross-Coupling Reaction • Nomenclature of Ethers • Oxidation of Phenols • Passerini Reaction • Pechmann Coumarin Synthesis • Preparation of Aldehydes and Ketones • Preparation of Alkylbenzene • Preparation of Amines • Preparation of Carboxylic Acids • Preparation of Ethers • Reactions of Alkyl Halides with Reducing Metals • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Reactions of Carboxylic Acids • Reactions of Ethers • Reactions with Organometallic Reagents • Reimer-Tiemann Reaction • Schmidt Reaction • Specialized Acylation Reagents-Carbodiimides and Related Reagents • Specialized Acylation Reagents-Ketenes • Stille Coupling • Substitution and Elimination Reactions of Alkyl Halides • Suzuki Coupling • Ugi Reaction • Vilsmeier-Haack Reaction
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