CAS RN: 591210-45-6
3-(5-FORMYL-FURAN-2-YL)-4-METHYL-BENZOIC ACID
- Product code: SSC-167527
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
591210-45-6 / 3-(5-formylfuran-2-yl)-4-methylbenzoic acid
Basic Information
CAS
591210-45-6
Multi CAS
No
Molecular Formula
C13H10O4
Molecular Weight
230.220000
Exact Mass
230.057909
InChI
InChI=1S/C13H10O4/c1-8-2-3-9(13(15)16)6-11(8)12-5-4-10(7-14)17-12/h2-7H,1H3,(H,15,16)
InChIKey
KOCXJZFYVLACQC-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
3
H-bond donors
1
Molar refractivity
61.23
TPSA
67.51
LogP / Solubility
WLOGP
2.77
MLOGP
2.44
XLogP3
2.3
Consensus LogP
2.5
Log S (ESOL)
-3.29
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.44
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.81
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)
-2.16
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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