CAS RN: 2103352-19-6
3-Bromo-7-cyano-indole-1-carboxylic acid tert-butyl ester
- Product code: SSC-100096
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
2103352-19-6 / tert-butyl 3-bromo-7-cyanoindole-1-carboxylate
Basic Information
CAS
2103352-19-6
Multi CAS
No
Molecular Formula
C14H13BrN2O2
Molecular Weight
321.170000
Exact Mass
320.016040
SMILES
CC(C)(C)OC(=O)N1C=C(C2=CC=CC(=C21)C#N)Br
InChI
InChI=1S/C14H13BrN2O2/c1-14(2,3)19-13(18)17-8-11(15)10-6-4-5-9(7-16)12(10)17/h4-6,8H,1-3H3
InChIKey
OFSFLDWNXHPLDE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.29
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
75.99
TPSA
55.02
LogP / Solubility
WLOGP
4.06
MLOGP
3.59
XLogP3
3.7
Consensus LogP
3.78
Log S (ESOL)
-4.74
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.12
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.8
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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