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 |
612-43-1 / methyl 3-(2-nitrophenyl)prop-2-enoate
Basic Information
CAS
612-43-1
Multi CAS
Yes
Molecular Formula
C10H9NO4
Molecular Weight
207.180000
Exact Mass
207.053158
InChI
InChI=1S/C10H9NO4/c1-15-10(12)7-6-8-4-2-3-5-9(8)11(13)14/h2-7H,1H3
InChIKey
VKKNUVQQEHKTCG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.1
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
54.15
TPSA
69.44
LogP / Solubility
WLOGP
1.78
MLOGP
1.57
XLogP3
1.8
Consensus LogP
1.72
Log S (ESOL)
-2.34
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.54
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.84
Class (SILICOS-IT)
Moderately 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)
-2.72
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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- Purity/Analytical method: >99.0%
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- CAS RN: 613-12-7
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