CAS RN: 2270904-94-2
tert-Butoxycarbonylamino-(4,4-difluorocyclohexyl)-acetic acid methyl ester
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-110734
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 |
2270904-94-2 / methyl 2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
Basic Information
CAS
2270904-94-2
Multi CAS
No
Molecular Formula
C14H23F2NO4
Molecular Weight
307.330000
Exact Mass
307.159515
SMILES
CC(C)(C)OC(=O)NC(C1CCC(CC1)(F)F)C(=O)OC
InChI
InChI=1S/C14H23F2NO4/c1-13(2,3)21-12(19)17-10(11(18)20-4)9-5-7-14(15,16)8-6-9/h9-10H,5-8H2,1-4H3,(H,17,19)
InChIKey
QTZUXFAAJYZBMX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Fraction Csp3
0.86
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
72.08
TPSA
64.63
LogP / Solubility
WLOGP
2.88
MLOGP
2.55
XLogP3
3
Consensus LogP
2.81
Log S (ESOL)
-3.36
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.16
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.41
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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