CAS RN: 1638764-85-8
3,3-difluoro-4-methoxypyrrolidine hydrochloride
- Product code: SSC-071378
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 | Hong Kong | Inquiry |
1638764-85-8 / 3,3-difluoro-4-methoxypyrrolidine;hydrochloride
Basic Information
CAS
1638764-85-8
Multi CAS
No
Molecular Formula
C5H10ClF2NO
Molecular Weight
173.590000
Exact Mass
173.041898
SMILES
COC1CNCC1(F)F.Cl
InChI
InChI=1S/C5H9F2NO.ClH/c1-9-4-2-8-3-5(4,6)7;/h4,8H,2-3H2,1H3;1H
InChIKey
ZAEGBCHRLKXDSD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
35.86
TPSA
21.26
LogP / Solubility
WLOGP
0.66
MLOGP
0.58
XLogP3
0.66
Consensus LogP
0.63
Log S (ESOL)
-1.27
Class (ESOL)
Soluble
Log S (Ali)
-1.46
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.46
Class (SILICOS-IT)
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)
-3.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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