CAS RN: 53405-05-3
methyl4-formamidobenzoate
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260628 | 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS53405-05-3
- Purity/Analytical Methods: >99.0%
53405-05-3 / methyl 4-formamidobenzoate
Basic Information
CAS
53405-05-3
Multi CAS
No
Molecular Formula
C9H9NO3
Molecular Weight
179.170000
Exact Mass
179.058243
InChI
InChI=1S/C9H9NO3/c1-13-9(12)7-2-4-8(5-3-7)10-6-11/h2-6H,1H3,(H,10,11)
InChIKey
BPGCKMCHSYSDJD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
47.47
TPSA
55.4
LogP / Solubility
WLOGP
1.04
MLOGP
0.91
XLogP3
1.4
Consensus LogP
1.12
Log S (ESOL)
-1.75
Class (ESOL)
Soluble
Log S (Ali)
-1.78
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.05
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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