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CAS 114312-47-9 2-[(3-Fluorophenoxy)methyl]benzoic acid molecular structure lightbox
CAS RN: 114312-47-9

2-[(3-Fluorophenoxy)methyl]benzoic acid

  • Product code: SSC-014148
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 5g, 0.25g, 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 2
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 114312-47-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 1 In Stock Shanghai Inquiry
5g ≥95% 1 In Stock Shanghai Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

114312-47-9 / 2-[(3-fluorophenoxy)methyl]benzoic acid

2-[(3-fluorophenoxy)methyl]benzoic Acid | MFCD12072102 | Benzoic acid, 2-[(3-fluorophenoxy)methyl]-

Standard CAS: 114312-47-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
114312-47-9
Multi CAS
No
Molecular Formula
C14H11FO3
Molecular Weight
246.230000
Exact Mass
246.069222
SMILES
C1=CC=C(C(=C1)COC2=CC(=CC=C2)F)C(=O)O
InChI
InChI=1S/C14H11FO3/c15-11-5-3-6-12(8-11)18-9-10-4-1-2-7-13(10)14(16)17/h1-8H,9H2,(H,16,17)
InChIKey
MRHZIOQBQSNKPJ-UHFFFAOYSA-N
Synonyms
2-[(3-fluorophenoxy)methyl]benzoic Acid MFCD12072102 Benzoic acid, 2-[(3-fluorophenoxy)methyl]- 2-((3-Fluorophenoxy)methyl)benzoic acid 2-(3-fluorophenoxymethyl)benzoic acid

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
64.13
TPSA
46.53

LogP / Solubility

WLOGP
3.1
MLOGP
2.74
XLogP3
3
Consensus LogP
2.95
Log S (ESOL)
-3.55
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.82
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.32
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.02

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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