CAS RN: 164737-45-5
2H-Pyrrole,5-(3-fluorophenyl)-3,4-dihydro-(9CI)
- Product code: SSC-072027
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 | Shenzhen | Inquiry |
164737-45-5 / 5-(3-fluorophenyl)-3,4-dihydro-2H-pyrrole
Basic Information
CAS
164737-45-5
Multi CAS
No
Molecular Formula
C10H10FN
Molecular Weight
163.190000
Exact Mass
163.079727
SMILES
C1CC(=NC1)C2=CC(=CC=C2)F
InChI
InChI=1S/C10H10FN/c11-9-4-1-3-8(7-9)10-5-2-6-12-10/h1,3-4,7H,2,5-6H2
InChIKey
DKVORXXCYFHXCN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
47.04
TPSA
12.36
LogP / Solubility
WLOGP
2.41
MLOGP
2.12
XLogP3
1.8
Consensus LogP
2.11
Log S (ESOL)
-2.67
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.64
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.01
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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