CAS RN: 1269232-94-1
CarbaMic acid, N-(3-broMo-5-chloro-2-fluorophenyl)-, 1,1-diMethylethyl ester
- Product code: SSC-034227
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 | Hong Kong | Inquiry |
1269232-94-1 / tert-butyl N-(3-bromo-5-chloro-2-fluorophenyl)carbamate
Basic Information
CAS
1269232-94-1
Multi CAS
No
Molecular Formula
C11H12BrClFNO2
Molecular Weight
324.570000
Exact Mass
322.972400
SMILES
CC(C)(C)OC(=O)NC1=C(C(=CC(=C1)Cl)Br)F
InChI
InChI=1S/C11H12BrClFNO2/c1-11(2,3)17-10(16)15-8-5-6(13)4-7(12)9(8)14/h4-5H,1-3H3,(H,15,16)
InChIKey
ROQBTCYBYFOFJH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
68.97
TPSA
38.33
LogP / Solubility
WLOGP
4.59
MLOGP
4.05
XLogP3
3.9
Consensus LogP
4.18
Log S (ESOL)
-4.94
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.53
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.7
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.44
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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