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 | Shanghai | Inquiry |
1170719-56-8 / methyl 4-formylfuran-2-carboxylate
Methyl 4-formylfuran-2-carboxylate | 4-Formyl-furan-2-carboxylic acid methyl ester | MFCD15143830
Basic Information
CAS
1170719-56-8
Multi CAS
No
Molecular Formula
C7H6O4
Molecular Weight
154.120000
Exact Mass
154.026609
SMILES
COC(=O)C1=CC(=CO1)C=O
InChI
InChI=1S/C7H6O4/c1-10-7(9)6-2-5(3-8)4-11-6/h2-4H,1H3
InChIKey
UFNMWIZRGZCUAN-UHFFFAOYSA-N
Synonyms
Methyl 4-formylfuran-2-carboxylate
4-Formyl-furan-2-carboxylic acid methyl ester
MFCD15143830
SCHEMBL2249867
5-methoxycarbonyl-3-furaldehyde
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
35.44
TPSA
56.51
LogP / Solubility
WLOGP
0.88
MLOGP
0.77
XLogP3
0.6
Consensus LogP
0.75
Log S (ESOL)
-1.55
Class (ESOL)
Soluble
Log S (Ali)
-1.46
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.63
Class (SILICOS-IT)
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)
-3.04
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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