CAS RN: 1179163-46-2
N-(2,4-Difluorophenyl)glycine tert-butyl ester
- Product code: SSC-017742
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: 0.1g, 0.25g, 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.
1179163-46-2 / tert-butyl 2-(2,4-difluoroanilino)acetate
N-(2,4-Difluorophenyl)glycine tert-Butyl ester | MFCD12651033 | tert-butyl 2-(2,4-difluoroanilino)acetate
Basic Information
CAS
1179163-46-2
Multi CAS
No
Molecular Formula
C12H15F2NO2
Molecular Weight
243.250000
Exact Mass
243.107085
SMILES
CC(C)(C)OC(=O)CNC1=C(C=C(C=C1)F)F
InChI
InChI=1S/C12H15F2NO2/c1-12(2,3)17-11(16)7-15-10-5-4-8(13)6-9(10)14/h4-6,15H,7H2,1-3H3
InChIKey
HDFTZMCDALIHOD-UHFFFAOYSA-N
Synonyms
N-(2,4-Difluorophenyl)glycine tert-Butyl ester
MFCD12651033
tert-butyl 2-(2,4-difluoroanilino)acetate
AKOS009049035
CS-0431737
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
60.69
TPSA
38.33
LogP / Solubility
WLOGP
2.72
MLOGP
2.4
XLogP3
3
Consensus LogP
2.71
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.52
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.86
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)
-2.27
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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