CAS RN: 881678-16-6
tert-Butyl ((5-bromo-1H-pyrrol-3-yl)methyl)(methyl)carbamate
- Product code: SSC-198678
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 |
881678-16-6 / tert-butyl N-[(5-bromo-1H-pyrrol-3-yl)methyl]-N-methylcarbamate
Basic Information
CAS
881678-16-6
Multi CAS
No
Molecular Formula
BC11H17O2Rn2
Molecular Weight
289.170000
Exact Mass
288.047340
InChI
InChI=1S/C11H17BrN2O2/c1-11(2,3)16-10(15)14(4)7-8-5-9(12)13-6-8/h5-6,13H,7H2,1-4H3
InChIKey
LNPNQDXXFAWSCF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
5
Fraction Csp3
0.55
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
66.19
TPSA
45.33
LogP / Solubility
WLOGP
3.14
MLOGP
2.78
XLogP3
2.4
Consensus LogP
2.77
Log S (ESOL)
-3.71
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.39
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.25
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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