CAS RN: 221538-03-0
(3-Bromo-2-methyl-phenyl)-carbamic acid tert-butyl ester
- Product code: SSC-106578
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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Beijing | Inquiry |
221538-03-0 / tert-butyl N-(3-bromo-2-methylphenyl)carbamate
Basic Information
CAS
221538-03-0
Multi CAS
No
Molecular Formula
C12H16BrNO2
Molecular Weight
286.160000
Exact Mass
285.036440
SMILES
CC1=C(C=CC=C1Br)NC(=O)OC(C)(C)C
InChI
InChI=1S/C12H16BrNO2/c1-8-9(13)6-5-7-10(8)14-11(15)16-12(2,3)4/h5-7H,1-4H3,(H,14,15)
InChIKey
LZTCPTKWYOCEMZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
68.74
TPSA
38.33
LogP / Solubility
WLOGP
4.1
MLOGP
3.62
XLogP3
3.5
Consensus LogP
3.74
Log S (ESOL)
-4.41
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.87
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.05
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)
-1.55
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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NSC49647
- CAS RN: 2215-96-5
- Product Code: starshine_CAS2215-96-5
- Purity/Analytical method: >99.0%
