Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g
- Available purity: >95%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
914349-24-9 / tert-butyl 3-bromo-5-methylindole-1-carboxylate
Basic Information
CAS
914349-24-9
Multi CAS
No
Molecular Formula
BC14H16O2Rn
Molecular Weight
310.190000
Exact Mass
309.036440
InChI
InChI=1S/C14H16BrNO2/c1-9-5-6-12-10(7-9)11(15)8-16(12)13(17)18-14(2,3)4/h5-8H,1-4H3
InChIKey
OZMQFZLYHMJMSA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
76.01
TPSA
31.23
LogP / Solubility
WLOGP
4.5
MLOGP
3.97
XLogP3
4.3
Consensus LogP
4.26
Log S (ESOL)
-4.97
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.35
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.41
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.42
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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