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[ CAS No. 65372-54-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 65372-54-5
Chemical Structure| 65372-54-5
Structure of 65372-54-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 65372-54-5 ]

CAS No. :65372-54-5 MDL No. :MFCD10009218
Formula : C12H12O4 Boiling Point : -
Linear Structure Formula :- InChI Key :PTOMGSWLGSRLCK-UHFFFAOYSA-N
M.W : 220.22 Pubchem ID :11746130
Synonyms :

Calculated chemistry of [ 65372-54-5 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 57.63
TPSA : 63.6 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) : -6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.49
Log Po/w (XLOGP3) : 1.52
Log Po/w (WLOGP) : 2.13
Log Po/w (MLOGP) : 1.19
Log Po/w (SILICOS-IT) : 2.28
Consensus Log Po/w : 1.72

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -2.37
Solubility : 0.93 mg/ml ; 0.00422 mol/l
Class : Soluble
Log S (Ali) : -2.46
Solubility : 0.756 mg/ml ; 0.00343 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.0
Solubility : 0.22 mg/ml ; 0.000998 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.27

Safety of [ 65372-54-5 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501 UN#:
Hazard Statements:H302-H312-H332 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 65372-54-5 ]

* 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 [ 65372-54-5 ]

[ 65372-54-5 ] Synthesis Path-Downstream   1~28

  • 1
  • [ 908094-01-9 ]
  • [ 65372-54-5 ]
  • [ 78507-90-1 ]
YieldReaction ConditionsOperation in experiment
In diethyl ether for 0.166667h;
  • 2
  • [ 123-75-1 ]
  • [ 65372-54-5 ]
  • [ 52721-69-4 ]
  • [ 75-36-5 ]
  • N-[2,2-Dimethyl-6-(pyrrolidine-1-carbonyl)-chroman-4-yl]-N-[2-(2-fluoro-phenyl)-ethyl]-acetamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
solid phase synthesis; Yield given. Multistep reaction;
  • 3
  • [ 65372-54-5 ]
  • [ 120-20-7 ]
  • [ 141-43-5 ]
  • [ 624-83-9 ]
  • 4-{1-[2-(3,4-Dimethoxy-phenyl)-ethyl]-3-methyl-ureido}-2,2-dimethyl-chroman-6-carboxylic acid (2-hydroxy-ethyl)-amide [ No CAS ]
YieldReaction ConditionsOperation in experiment
solid phase synthesis; Yield given. Multistep reaction;
  • 4
  • [ 65372-54-5 ]
  • [ 120-20-7 ]
  • [ 701-99-5 ]
  • [ 5332-73-0 ]
  • 4-[(3-Methoxy-propyl)-(2-phenoxy-acetyl)-amino]-2,2-dimethyl-chroman-6-carboxylic acid [2-(3,4-dimethoxy-phenyl)-ethyl]-amide [ No CAS ]
YieldReaction ConditionsOperation in experiment
solid phase synthesis; Yield given. Multistep reaction;
  • 5
  • [ 65372-54-5 ]
  • [ 124-40-3 ]
  • [ 100-46-9 ]
  • 4-Benzylamino-2,2-dimethyl-chroman-6-carboxylic acid dimethylamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
solid phase synthesis; Yield given. Multistep reaction;
  • 6
  • [ 65372-54-5 ]
  • [ 109-73-9 ]
  • [ 100-46-9 ]
  • 4-Benzylamino-2,2-dimethyl-chroman-6-carboxylic acid butylamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
solid phase synthesis; Yield given. Multistep reaction;
  • 7
  • [ 2740-83-2 ]
  • [ 65372-54-5 ]
  • [ 556-61-6 ]
  • [ 109-85-3 ]
  • 2,2-Dimethyl-4-[3-methyl-1-(3-trifluoromethyl-benzyl)-thioureido]-chroman-6-carboxylic acid (2-methoxy-ethyl)-amide [ No CAS ]
YieldReaction ConditionsOperation in experiment
solid phase synthesis; Yield given. Multistep reaction;
  • 8
  • [ 16357-40-7 ]
  • [ 67-64-1 ]
  • [ 65372-54-5 ]
  • 9
  • [ 65372-54-5 ]
  • [ 100-46-9 ]
  • [ 103-80-0 ]
  • [ 5332-73-0 ]
  • 4-[(3-Methoxy-propyl)-phenylacetyl-amino]-2,2-dimethyl-chroman-6-carboxylic acid benzylamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
solid phase synthesis; Yield given. Multistep reaction;
  • 11
  • [ 63678-14-8 ]
  • [ 67-64-1 ]
  • [ 65372-54-5 ]
  • [ 143260-32-6 ]
YieldReaction ConditionsOperation in experiment
1: 61% 2: 19% With dipotassium peroxodisulfate; copper(I) sulfate; copper(II) sulfate In acetonitrile at 75 - 80℃; for 1h; Heating;
  • 12
  • [ 933055-06-2 ]
  • [ 65372-54-5 ]
YieldReaction ConditionsOperation in experiment
69% With sodium hydroxide In ethanol at 20℃; for 24h;
  • 13
  • [ 65372-54-5 ]
  • [ 933055-07-3 ]
YieldReaction ConditionsOperation in experiment
With thionyl chloride In dichloromethane for 5h; Heating;
  • 14
  • [ 65372-54-5 ]
  • [ 870088-09-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: thionyl chloride / CH2Cl2 / 5 h / Heating 2: sodium hydroxide / CH2Cl2 / 0 - 20 °C
  • 15
  • [ 65372-54-5 ]
  • benzoic acid <i>N</i>-<i>tert</i>-butyl-<i>N</i>'-(2,2-dimethyl-4-oxo-chroman-6-carbonyl)-hydrazide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: thionyl chloride / CH2Cl2 / 5 h / Heating 2: sodium hydroxide / CH2Cl2 / 0 - 20 °C 3: 73 percent / triethylamine / CH2Cl2 / 3 h / 20 °C
  • 16
  • [ 65372-54-5 ]
  • 4-chloro-benzoic acid <i>N</i>-<i>tert</i>-butyl-<i>N</i>'-(2,2-dimethyl-4-oxo-chroman-6-carbonyl)-hydrazide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: thionyl chloride / CH2Cl2 / 5 h / Heating 2: sodium hydroxide / CH2Cl2 / 0 - 20 °C 3: 65 percent / triethylamine / CH2Cl2 / 3 h / 20 °C
  • 17
  • [ 65372-54-5 ]
  • 2,2-dimethyl-4-oxo-chroman-6-carboxylic acid <i>N</i>'-<i>tert</i>-butyl-<i>N</i>'-(2-chloro-benzoyl)-hydrazide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: thionyl chloride / CH2Cl2 / 5 h / Heating 2: sodium hydroxide / CH2Cl2 / 0 - 20 °C 3: 77 percent / triethylamine / CH2Cl2 / 3 h / 20 °C
  • 18
  • [ 65372-54-5 ]
  • 3-chloro-benzoic acid <i>N</i>-<i>tert</i>-butyl-<i>N</i>'-(2,2-dimethyl-4-oxo-chroman-6-carbonyl)-hydrazide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: thionyl chloride / CH2Cl2 / 5 h / Heating 2: sodium hydroxide / CH2Cl2 / 0 - 20 °C 3: 68 percent / triethylamine / CH2Cl2 / 3 h / 20 °C
  • 19
  • [ 65372-54-5 ]
  • 2,2-dimethyl-4-oxo-chroman-6-carboxylic acid <i>N</i>'-<i>tert</i>-butyl-<i>N</i>'-(2-methyl-benzoyl)-hydrazide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: thionyl chloride / CH2Cl2 / 5 h / Heating 2: sodium hydroxide / CH2Cl2 / 0 - 20 °C 3: 81 percent / triethylamine / CH2Cl2 / 3 h / 20 °C
  • 20
  • [ 65372-54-5 ]
  • 4-bromo-benzoic acid <i>N</i>-<i>tert</i>-butyl-<i>N</i>'-(2,2-dimethyl-4-oxo-chroman-6-carbonyl)-hydrazide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: thionyl chloride / CH2Cl2 / 5 h / Heating 2: sodium hydroxide / CH2Cl2 / 0 - 20 °C 3: 72 percent / triethylamine / CH2Cl2 / 3 h / 20 °C
  • 21
  • [ 65372-54-5 ]
  • 2,2-dimethyl-4-oxo-chroman-6-carboxylic acid <i>N</i>'-<i>tert</i>-butyl-<i>N</i>'-(2-fluoro-benzoyl)-hydrazide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: thionyl chloride / CH2Cl2 / 5 h / Heating 2: sodium hydroxide / CH2Cl2 / 0 - 20 °C 3: 79 percent / triethylamine / CH2Cl2 / 3 h / 20 °C
  • 22
  • [ 65372-54-5 ]
  • 4-fluoro-benzoic acid <i>N</i>-<i>tert</i>-butyl-<i>N</i>'-(2,2-dimethyl-4-oxo-chroman-6-carbonyl)-hydrazide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: thionyl chloride / CH2Cl2 / 5 h / Heating 2: sodium hydroxide / CH2Cl2 / 0 - 20 °C 3: 74 percent / triethylamine / CH2Cl2 / 3 h / 20 °C
  • 23
  • [ 65372-54-5 ]
  • 2,2-dimethyl-4-oxo-chroman-6-carboxylic acid <i>N</i>'-<i>tert</i>-butyl-<i>N</i>'-(3,5-dimethyl-benzoyl)-hydrazide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: thionyl chloride / CH2Cl2 / 5 h / Heating 2: sodium hydroxide / CH2Cl2 / 0 - 20 °C 3: 80 percent / triethylamine / CH2Cl2 / 3 h / 20 °C
  • 24
  • [ 57009-53-7 ]
  • [ 65372-54-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 79 percent / pyridine / 2 h / Heating 2: 69 percent / sodium hydroxide / ethanol / 24 h / 20 °C
  • 25
  • [ 1450-72-2 ]
  • [ 65372-54-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 77 percent / piperidine; pyridine / 72 h / Heating 2: 19 percent / aq. K2S2O8; copper sulfate / acetonitrile / 1 h / 75 - 80 °C / Heating
  • 26
  • [ 99-96-7 ]
  • [ 65372-54-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 70 percent / AlCl3, TCE 2: pyrrolidine / toluene / Heating
  • 27
  • [ 123-75-1 ]
  • [ 16357-40-7 ]
  • [ 65372-54-5 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; In water; acetone; acetonitrile; b 6-Carboxy-2,2-dimethyl-4-chromanone 13.8 g of pyrrolidine and 40 ml of acetone are added to a suspension of 14.7 g (0.0815 mol) of <strong>[16357-40-7]3-acetyl-4-hydroxybenzoic acid</strong> in 200 ml of acetonitrile. The slowly discoloring solution is allowed to stand at room temperature for 2 days, the solvent is distilled off on a rotary evaporator, the residue is treated with water and adjusted to acidic pH<1 using conc. hydrochloric acid and the crystalline substance is filtered off. Colorless crystals, melting point 154-150° C.
  • 28
  • [ 2345-34-8 ]
  • [ 65372-54-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: hydrogenchloride / AlCl3 / (2S)-N-methyl-1-phenylpropan-2-amine hydrate; 1,2,4-Trichlorobenzene 2: hydrogenchloride / water; acetone; acetonitrile
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