CAS RN: 796882-45-6
1-((tert-Butoxycarbonyl)aMino)-2,2-difluorocyclopropanecarboxylic acid
- Product code: SSC-188799
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.05g, 0.1g, 0.25g, 1g
- Available purity: >97%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
796882-45-6 / (1S)-2,2-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
Basic Information
CAS
796882-45-6
Multi CAS
Yes
Molecular Formula
C9F2H13NO4
Molecular Weight
237.200000
Exact Mass
237.081264
InChI
InChI=1S/C9H13F2NO4/c1-7(2,3)16-6(15)12-8(5(13)14)4-9(8,10)11/h4H2,1-3H3,(H,12,15)(H,13,14)
InChIKey
FLCKECWKJDRFQF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.78
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
49.3
TPSA
75.63
LogP / Solubility
WLOGP
1.37
MLOGP
1.21
XLogP3
1.2
Consensus LogP
1.26
Log S (ESOL)
-2.04
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.5
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.58
Class (SILICOS-IT)
Moderately 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)
-3.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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