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, 5g, 10g, 25g, 100g
- Available purity: >95%
- Inventory rows with stock: 7
- 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 |
|---|---|---|---|---|
| 0.1g | >95% | 5 In Stock | Shanghai | Inquiry |
| 0.25g | >95% | 5 In Stock | Shenzhen | Inquiry |
| 1g | >95% | 5 In Stock | Shenzhen | Inquiry |
| 5g | >95% | 5 In Stock | Shanghai | Inquiry |
| 10g | >95% | 5 In Stock | Hong Kong | Inquiry |
| 25g | >95% | 5 In Stock | Shanghai | Inquiry |
| 100g | >95% | 5 In Stock | Shenzhen | Inquiry |
239074-27-2 / tert-butyl N-[4-(bromomethyl)phenyl]carbamate
Basic Information
CAS
239074-27-2
Multi CAS
No
Molecular Formula
C12H16BrNO2
Molecular Weight
286.160000
Exact Mass
285.036440
SMILES
CC(C)(C)OC(=O)NC1=CC=C(C=C1)CBr
InChI
InChI=1S/C12H16BrNO2/c1-12(2,3)16-11(15)14-10-6-4-9(8-13)5-7-10/h4-7H,8H2,1-3H3,(H,14,15)
InChIKey
UOFFCPRGVVQWTL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
68.93
TPSA
38.33
LogP / Solubility
WLOGP
3.93
MLOGP
3.47
XLogP3
3
Consensus LogP
3.47
Log S (ESOL)
-4.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.74
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.02
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
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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TERT-BUTYL TRANS-(4-HYDROXYMETHYL)CYCLOHEXYLCARBAMATE
- CAS RN: 239074-29-4
- Product Code: SSC-116806
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