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 | Shenzhen | Inquiry |
120973-72-0 / 2-benzoyl-1-benzofuran-5-carbaldehyde
2-benzoylbenzofuran-5-carbaldehyde | 2-benzoyl-1-benzofuran-5-carbaldehyde | MFCD01313785
Basic Information
CAS
120973-72-0
Multi CAS
No
Molecular Formula
C16H10O3
Molecular Weight
250.250000
Exact Mass
250.062994
SMILES
C1=CC=C(C=C1)C(=O)C2=CC3=C(O2)C=CC(=C3)C=O
InChI
InChI=1S/C16H10O3/c17-10-11-6-7-14-13(8-11)9-15(19-14)16(18)12-4-2-1-3-5-12/h1-10H
InChIKey
CLAPHTYIBWGUCN-UHFFFAOYSA-N
Synonyms
2-benzoylbenzofuran-5-carbaldehyde
2-benzoyl-1-benzofuran-5-carbaldehyde
MFCD01313785
5-Benzofurancarboxaldehyde, 2-benzoyl-
C16H10O3
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
15
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
71.48
TPSA
47.28
LogP / Solubility
WLOGP
3.48
MLOGP
3.07
XLogP3
3.5
Consensus LogP
3.35
Log S (ESOL)
-3.97
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.53
Class (SILICOS-IT)
Slightly 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)
-1.78
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
