![CAS 140674-76-6 Methyl 4-[n-(2,’5′-dihydroxybenzyl)amino] benzoate molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/140674-76-6.png)
CAS RN: 140674-76-6
Methyl 4-[n-(2,’5′-dihydroxybenzyl)amino] benzoate
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250515 | 5mg / 25mg / 100mg / 250mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: LINM905419
140674-76-6 / methyl 4-[(2,5-dihydroxyphenyl)methylamino]benzoate
Basic Information
CAS
140674-76-6
Multi CAS
No
Molecular Formula
C15H15NO4
Molecular Weight
273.280000
Exact Mass
273.100108
SMILES
COC(=O)C1=CC=C(C=C1)NCC2=C(C=CC(=C2)O)O
InChI
InChI=1S/C15H15NO4/c1-20-15(19)10-2-4-12(5-3-10)16-9-11-8-13(17)6-7-14(11)18/h2-8,16-18H,9H2,1H3
InChIKey
QSFREBZMBNRGOK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
3
Molar refractivity
74.88
TPSA
78.79
LogP / Solubility
WLOGP
2.5
MLOGP
2.21
XLogP3
2.5
Consensus LogP
2.4
Log S (ESOL)
-3.29
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.6
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.99
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
