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Chemistry
Organic Building Blocks
Aryls
3-((2-Chloro-4-nitrophenoxy)methyl)benzoic acid
Chemistry
Organic Building Blocks
Aryls
Chlorides Ethers Carboxylic Acids Nitroes Benzene Compounds

[ CAS No. 30880-72-9 ]

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 30880-72-9
Chemical Structure| 30880-72-9
Structure of 30880-72-9 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 30880-72-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 30880-72-9 ]

SDS Specification
Alternatived Products of [ 30880-72-9 ]

Product Details of [ 30880-72-9 ]

CAS No. :30880-72-9 MDL No. :MFCD03421912
Formula : C14H10ClNO5 Boiling Point : -
Linear Structure Formula :- InChI Key :VMWNQMAQVXLDIL-UHFFFAOYSA-N
M.W :307.69 g/mol Pubchem ID :287272
Synonyms :

Calculated chemistry of [ 30880-72-9 ]

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.07
Num. rotatable bonds : 5
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 78.21
TPSA : 92.35 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.63
Log Po/w (XLOGP3) : 3.37
Log Po/w (WLOGP) : 3.37
Log Po/w (MLOGP) : 2.31
Log Po/w (SILICOS-IT) : 1.26
Consensus Log Po/w : 2.39

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.96
Solubility : 0.0335 mg/ml ; 0.000109 mol/l
Class : Soluble
Log S (Ali) : -4.99
Solubility : 0.00317 mg/ml ; 0.0000103 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.42
Solubility : 0.0118 mg/ml ; 0.0000385 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.26

Safety of [ 30880-72-9 ]

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

Application In Synthesis of [ 30880-72-9 ]

* 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.

  • Upstream synthesis route of [ 30880-72-9 ]
  • Downstream synthetic route of [ 30880-72-9 ]

[ 30880-72-9 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 30880-71-8 ]
  • [ 30880-72-9 ]
Reference： [1] Journal of Medicinal Chemistry, 1970, vol. 13, p. 1165 - 1170
  • 2
  • [ 120-33-2 ]
  • [ 30880-72-9 ]
Reference： [1] Journal of Medicinal Chemistry, 1970, vol. 13, p. 1165 - 1170
  • 3
  • [ 619-08-9 ]
  • [ 30880-72-9 ]
Reference： [1] Journal of Medicinal Chemistry, 1970, vol. 13, p. 1165 - 1170

Tags: 30880-72-9 synthesis path| 30880-72-9 SDS| 30880-72-9 COA| 30880-72-9 purity| 30880-72-9 application| 30880-72-9 NMR| 30880-72-9 COA| 30880-72-9 structure

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