CAS RN: 240121-97-5
Methyl 2-(5-formylfuran-2-yl)benzoate
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.20250709 | 100mg / 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: LINM913822
240121-97-5 / methyl 2-(5-formylfuran-2-yl)benzoate
Basic Information
CAS
240121-97-5
Multi CAS
No
Molecular Formula
C13H10O4
Molecular Weight
230.220000
Exact Mass
230.057909
SMILES
COC(=O)C1=CC=CC=C1C2=CC=C(O2)C=O
InChI
InChI=1S/C13H10O4/c1-16-13(15)11-5-3-2-4-10(11)12-7-6-9(8-14)17-12/h2-8H,1H3
InChIKey
BTPZHXDOZOEYNQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
60.87
TPSA
56.51
LogP / Solubility
WLOGP
2.55
MLOGP
2.24
XLogP3
2.3
Consensus LogP
2.36
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.29
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.63
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.32
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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