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 | Hong Kong | Inquiry |
1260658-70-5 / 4-cyano-2-formylbenzoic acid
Basic Information
CAS
1260658-70-5
Multi CAS
No
Molecular Formula
C9H5NO3
Molecular Weight
175.140000
Exact Mass
175.026943
SMILES
C1=CC(=C(C=C1C#N)C=O)C(=O)O
InChI
InChI=1S/C9H5NO3/c10-4-6-1-2-8(9(12)13)7(3-6)5-11/h1-3,5H,(H,12,13)
InChIKey
AUHZESRDMADXNX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
43.5
TPSA
78.16
LogP / Solubility
WLOGP
1.07
MLOGP
0.94
XLogP3
0.6
Consensus LogP
0.87
Log S (ESOL)
-1.81
Class (ESOL)
Soluble
Log S (Ali)
-1.77
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.93
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)
-3.03
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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