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[ CAS No. 615-18-9 ] {[proInfo.proName]}

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Chemical Structure| 615-18-9
Chemical Structure| 615-18-9
Structure of 615-18-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 615-18-9 ]

CAS No. :615-18-9 MDL No. :MFCD00005766
Formula : C7H4ClNO Boiling Point : -
Linear Structure Formula :C6H4OC(Cl)N InChI Key :BBVQDWDBTWSGHQ-UHFFFAOYSA-N
M.W : 153.57 Pubchem ID :11986
Synonyms :

Calculated chemistry of [ 615-18-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.02
TPSA : 26.03 ?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) : -5.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.12
Log Po/w (XLOGP3) : 2.84
Log Po/w (WLOGP) : 2.48
Log Po/w (MLOGP) : 1.58
Log Po/w (SILICOS-IT) : 2.58
Consensus Log Po/w : 2.32

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.25
Solubility : 0.0869 mg/ml ; 0.000566 mol/l
Class : Soluble
Log S (Ali) : -3.04
Solubility : 0.138 mg/ml ; 0.000902 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.51
Solubility : 0.047 mg/ml ; 0.000306 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.22

Safety of [ 615-18-9 ]

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

Application In Synthesis of [ 615-18-9 ]

* 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 [ 615-18-9 ]

[ 615-18-9 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 615-18-9 ]
  • [ 121148-00-3 ]
  • methyl (2S,4R)-4-(2-benzoxazolyl)amino-1-tert-butoxycarbonylpyrrolidine-2-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With triethylamine; In tetrahydrofuran; water; (1) Methyl (2S,4R)-4-amino-1-tert-butoxycarbonylpyrrolidine-2-carboxylate [product of Reference Example 4(2), 3.32 g] and triethylamine (1.4 mL) were dissolved in tetrahydrofuran (20 mL). 2-Chlorobenzoxazole (0.86 mL) was added thereto and the mixture was stirred at room temperature for 48 hr. The reaction mixture was added to water and extracted with ethyl acetate. The extract was washed with saturated aqueous sodium hydrogencarbonate solution and brine, and dried. The solvent was evaporated under reduced pressure and the residue was purified by silica gel chromatography to give methyl (2S,4R)-4-(2-benzoxazolyl)amino-1-tert-butoxycarbonylpyrrolidine-2-carboxylate (1.48 g) as a white solid.
  • 2
  • [ 273-53-0 ]
  • [ 3621-82-7 ]
  • [ 615-18-9 ]
YieldReaction ConditionsOperation in experiment
EXAMPLE 2 Using the method of Example 1, 11.9 g (0.1 mol) of 1,3-benzoxazole were reacted under the same conditions to give 2-chlorobenzoxazole.
  • 3
  • [ 615-18-9 ]
  • [ 349-58-6 ]
  • 2-(3,5-bis(trifluoromethyl)phenoxy)benzo[d]oxazole [ No CAS ]
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