CAS RN: 1000313-01-8
1-(tert-butoxycarbonyl)-4,4-difluoropyrrolidine-2-carboxylic acid
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: SSC-000077
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 |
1000313-01-8 / 4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
1000313-01-8 | 1-[(tert-butoxy)carbonyl]-4,4-difluoropyrrolidine-2-carboxylic acid | 1-((Tert-butoxy)carbonyl)-4,4-difluoropyrrolidine-2-carboxylic acid
Basic Information
CAS
1000313-01-8
Multi CAS
Yes
Molecular Formula
C10H15F2NO4
Molecular Weight
251.230000
Exact Mass
251.096914
SMILES
CC(C)(C)OC(=O)N1CC(CC1C(=O)O)(F)F
InChI
InChI=1S/C10H15F2NO4/c1-9(2,3)17-8(16)13-5-10(11,12)4-6(13)7(14)15/h6H,4-5H2,1-3H3,(H,14,15)
InChIKey
WTMZYKCXBXPVPT-UHFFFAOYSA-N
Synonyms
1000313-01-8
1-[(tert-butoxy)carbonyl]-4,4-difluoropyrrolidine-2-carboxylic acid
1-((Tert-butoxy)carbonyl)-4,4-difluoropyrrolidine-2-carboxylic acid
RefChem:419037
825-217-5
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.8
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
53.93
TPSA
66.84
LogP / Solubility
WLOGP
1.72
MLOGP
1.52
XLogP3
1.5
Consensus LogP
1.58
Log S (ESOL)
-2.41
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.86
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.84
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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