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 |
1496-81-7 / methyl 2-(7-nitro-1H-indol-3-yl)acetate
Basic Information
CAS
1496-81-7
Multi CAS
No
Molecular Formula
C11H10N2O4
Molecular Weight
234.210000
Exact Mass
234.064057
SMILES
COC(=O)CC1=CNC2=C1C=CC=C2[N+](=O)[O-]
InChI
InChI=1S/C11H10N2O4/c1-17-10(14)5-7-6-12-11-8(7)3-2-4-9(11)13(15)16/h2-4,6,12H,5H2,1H3
InChIKey
SGGUKELSEXDIDH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.18
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
60.67
TPSA
85.23
LogP / Solubility
WLOGP
1.79
MLOGP
1.58
XLogP3
1.7
Consensus LogP
1.69
Log S (ESOL)
-2.61
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.77
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.03
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.88
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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- CAS RN: 1499-46-3
- Product Code: starshine_CAS1499-46-3
- Purity/Analytical method: >99.0%
