CAS RN: 701264-00-8
Benzonitrile, 4-(aminomethyl)-3-fluoro- (9CI)
- Product code: SSC-179938
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
701264-00-8 / 4-(aminomethyl)-3-fluorobenzonitrile
Basic Information
CAS
701264-00-8
Multi CAS
No
Molecular Formula
C8FH7N2
Molecular Weight
150.150000
Exact Mass
150.059326
InChI
InChI=1S/C8H7FN2/c9-8-3-6(4-10)1-2-7(8)5-11/h1-3H,5,11H2
InChIKey
YOPZVUBFUQTUKA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
39.01
TPSA
49.81
LogP / Solubility
WLOGP
1.16
MLOGP
1.01
XLogP3
0.6
Consensus LogP
0.92
Log S (ESOL)
-1.84
Class (ESOL)
Soluble
Log S (Ali)
-1.63
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.72
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)
-2.82
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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