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: 1g, 5g, 10g, 25g, 0.25g, 100g, 1000g
- Available purity: >97%
- Inventory rows with stock: 12
- 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.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | -- | 5 In Stock | Shanghai | Inquiry |
| 1g | >97% | 5 In Stock | Beijing | Inquiry |
| 5g | -- | 5 In Stock | Shanghai | Inquiry |
| 5g | >97% | 5 In Stock | Hong Kong | Inquiry |
| 10g | -- | 5 In Stock | Shanghai | Inquiry |
| 10g | >97% | 5 In Stock | Beijing | Inquiry |
| 25g | -- | 4 In Stock | Shenzhen | Inquiry |
| 25g | >97% | 4 In Stock | Shenzhen | Inquiry |
| 0.25g | -- | 3 In Stock | Beijing | Inquiry |
| 0.25g | >97% | 3 In Stock | Shanghai | Inquiry |
| 100g | -- | 2 In Stock | Shenzhen | Inquiry |
| 100g | >97% | 2 In Stock | Hong Kong | Inquiry |
| 1000g | -- | 0 Out of Stock | Shenzhen | Inquiry |
868387-45-5 / tert-butyl N-(4-bromothiophen-2-yl)carbamate
Basic Information
CAS
868387-45-5
Multi CAS
Yes
Molecular Formula
BC9H12O2RnS
Molecular Weight
278.170000
Exact Mass
276.977210
InChI
InChI=1S/C9H12BrNO2S/c1-9(2,3)13-8(12)11-7-4-6(10)5-14-7/h4-5H,1-3H3,(H,11,12)
InChIKey
QNGTVGAIEOIQBR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.44
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
61.88
TPSA
38.33
LogP / Solubility
WLOGP
3.86
MLOGP
3.4
XLogP3
3.2
Consensus LogP
3.49
Log S (ESOL)
-4.19
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.63
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.79
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.68
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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