![CAS 1818885-54-9 2-chloro-4-[trans-3-amino-2,2,4,4-tetramethylcyclobutoxy]benzonitrile molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1818885-54-9.gif)
CAS RN: 1818885-54-9
2-chloro-4-[trans-3-amino-2,2,4,4-tetramethylcyclobutoxy]benzonitrile
- Product code: SSC-082712
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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Hong Kong | Inquiry |
1818885-54-9 / 4-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-2-chlorobenzonitrile
Basic Information
CAS
1818885-54-9
Multi CAS
No
Molecular Formula
C15H19ClN2O
Molecular Weight
278.780000
Exact Mass
278.118591
SMILES
CC1(C(C(C1OC2=CC(=C(C=C2)C#N)Cl)(C)C)N)C
InChI
InChI=1S/C15H19ClN2O/c1-14(2)12(18)15(3,4)13(14)19-10-6-5-9(8-17)11(16)7-10/h5-7,12-13H,18H2,1-4H3
InChIKey
ZMQAQKRIAFCCDB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
76.12
TPSA
59.04
LogP / Solubility
WLOGP
3.35
MLOGP
2.96
XLogP3
3.6
Consensus LogP
3.3
Log S (ESOL)
-3.78
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.27
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.49
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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