CAS RN: 1280594-97-9
2-isopropoxy-4-(4-methylpiperazin-1-yl)benzenamine
- Product code: SSC-035412
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 | Hong Kong | Inquiry |
1280594-97-9 / 4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyaniline
Basic Information
CAS
1280594-97-9
Multi CAS
No
Molecular Formula
C14H23N3O
Molecular Weight
249.350000
Exact Mass
249.184112
SMILES
CC(C)OC1=C(C=CC(=C1)N2CCN(CC2)C)N
InChI
InChI=1S/C14H23N3O/c1-11(2)18-14-10-12(4-5-13(14)15)17-8-6-16(3)7-9-17/h4-5,10-11H,6-9,15H2,1-3H3
InChIKey
IRGBROWUJHZCIN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
76.33
TPSA
41.73
LogP / Solubility
WLOGP
1.81
MLOGP
1.6
XLogP3
1.9
Consensus LogP
1.77
Log S (ESOL)
-2.57
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.91
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.14
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)
-2.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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