CAS RN: 179741-60-7
CarbaMicacid,(5-aMino-2,4-difluorophenyl)-,1,1-diMethylethylester
- Product code: SSC-080097
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 |
179741-60-7 / tert-butyl N-(5-amino-2,4-difluorophenyl)carbamate
Basic Information
CAS
179741-60-7
Multi CAS
No
Molecular Formula
C11H14F2N2O2
Molecular Weight
244.240000
Exact Mass
244.102334
SMILES
CC(C)(C)OC(=O)NC1=C(C=C(C(=C1)N)F)F
InChI
InChI=1S/C11H14F2N2O2/c1-11(2,3)17-10(16)15-9-5-8(14)6(12)4-7(9)13/h4-5H,14H2,1-3H3,(H,15,16)
InChIKey
OWPOOOGXODOWIM-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
3
H-bond donors
2
Molar refractivity
60.63
TPSA
64.35
LogP / Solubility
WLOGP
2.89
MLOGP
2.55
XLogP3
2
Consensus LogP
2.48
Log S (ESOL)
-3.37
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.65
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.77
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.16
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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