CAS RN: 914349-15-8
1-Boc-3-hydroxymethyl-7-nitroindole
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260306 | 25g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS914349-15-8
- Purity/Analytical Methods: >99.0%
914349-15-8 / tert-butyl 3-(hydroxymethyl)-7-nitroindole-1-carboxylate
Basic Information
CAS
914349-15-8
Multi CAS
No
Molecular Formula
C14H16N2O5
Molecular Weight
292.290000
Exact Mass
292.105922
InChI
InChI=1S/C14H16N2O5/c1-14(2,3)21-13(18)15-7-9(8-17)10-5-4-6-11(12(10)15)16(19)20/h4-7,17H,8H2,1-3H3
InChIKey
QVGICZVMKUNGTL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
9
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
1
Molar refractivity
76.15
TPSA
94.6
LogP / Solubility
WLOGP
2.83
MLOGP
2.5
XLogP3
2.2
Consensus LogP
2.51
Log S (ESOL)
-3.62
Class (ESOL)
Poorly soluble
Log S (Ali)
-4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.14
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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