CAS RN: 205485-24-1
3-(3-METHOXYPHENYL)-3-(TRIFLUOROMETHYL)-3H-DIAZIRINE
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260523 | 25mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS205485-24-1
- Purity/Analytical Methods: >99.0%
205485-24-1 / 3-(3-methoxyphenyl)-3-(trifluoromethyl)diazirine
Basic Information
CAS
205485-24-1
Multi CAS
No
Molecular Formula
C9H7F3N2O
Molecular Weight
216.160000
Exact Mass
216.051047
SMILES
COC1=CC=CC(=C1)C2(N=N2)C(F)(F)F
InChI
InChI=1S/C9H7F3N2O/c1-15-7-4-2-3-6(5-7)8(13-14-8)9(10,11)12/h2-5H,1H3
InChIKey
UKSNCZYTAMEFBK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
45.58
TPSA
33.95
LogP / Solubility
WLOGP
2.88
MLOGP
2.53
XLogP3
2.9
Consensus LogP
2.77
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.41
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.69
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
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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