CAS RN: 1282555-27-4
1-(3-fluoro-4-methoxyphenyl)cyclopropane-1-carbonitrile
- Product code: SSC-035571
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 |
1282555-27-4 / 1-(3-fluoro-4-methoxyphenyl)cyclopropane-1-carbonitrile
Basic Information
CAS
1282555-27-4
Multi CAS
No
Molecular Formula
C11H10FNO
Molecular Weight
191.200000
Exact Mass
191.074642
SMILES
COC1=C(C=C(C=C1)C2(CC2)C#N)F
InChI
InChI=1S/C11H10FNO/c1-14-10-3-2-8(6-9(10)12)11(7-13)4-5-11/h2-3,6H,4-5H2,1H3
InChIKey
UFORPFXXRBEXES-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
49.48
TPSA
33.02
LogP / Solubility
WLOGP
2.39
MLOGP
2.1
XLogP3
2
Consensus LogP
2.16
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.85
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.13
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.19
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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