CAS RN: 1818847-23-2
tert-butyl cis-3-bromo-4-fluoropyrrolidine-1-carboxylate
- Product code: SSC-082680
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 | Shanghai | Inquiry |
1818847-23-2 / tert-butyl (3S,4R)-3-bromo-4-fluoropyrrolidine-1-carboxylate
Basic Information
CAS
1818847-23-2
Multi CAS
No
Molecular Formula
C9H15BrFNO2
Molecular Weight
268.120000
Exact Mass
267.027020
SMILES
CC(C)(C)OC(=O)N1C[C@H]([C@H](C1)Br)F
InChI
InChI=1S/C9H15BrFNO2/c1-9(2,3)14-8(13)12-4-6(10)7(11)5-12/h6-7H,4-5H2,1-3H3/t6-,7+/m0/s1
InChIKey
GFICPINAPXXEHE-NKWVEPMBSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.89
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
55.42
TPSA
29.54
LogP / Solubility
WLOGP
2.34
MLOGP
2.07
XLogP3
2.1
Consensus LogP
2.17
Log S (ESOL)
-2.98
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.45
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.34
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.7
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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