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: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
5427-29-2 / methyl 2-hydroxy-4-phenylmethoxybenzoate
Basic Information
CAS
5427-29-2
Multi CAS
Yes
Molecular Formula
C15H14O4
Molecular Weight
258.270000
Exact Mass
258.089209
InChI
InChI=1S/C15H14O4/c1-18-15(17)13-8-7-12(9-14(13)16)19-10-11-5-3-2-4-6-11/h2-9,16H,10H2,1H3
InChIKey
PHYPTZODBQEMJU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
70.22
TPSA
55.76
LogP / Solubility
WLOGP
2.76
MLOGP
2.43
XLogP3
3.4
Consensus LogP
2.86
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.67
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.11
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)
-2.34
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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