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 | Shenzhen | Inquiry |
1590-80-3 / 1-N-octyl-4-N-phenylbenzene-1,4-diamine
Basic Information
CAS
1590-80-3
Multi CAS
No
Molecular Formula
C20H28N2
Molecular Weight
296.400000
Exact Mass
296.225249
SMILES
CCCCCCCCNC1=CC=C(C=C1)NC2=CC=CC=C2
InChI
InChI=1S/C20H28N2/c1-2-3-4-5-6-10-17-21-18-13-15-20(16-14-18)22-19-11-8-7-9-12-19/h7-9,11-16,21-22H,2-6,10,17H2,1H3
InChIKey
MINNIIWBFAPUKJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
10
H-bond acceptors
2
H-bond donors
2
Molar refractivity
98.03
TPSA
24.06
LogP / Solubility
WLOGP
6.2
MLOGP
5.47
XLogP3
6.9
Consensus LogP
6.19
Log S (ESOL)
-5.33
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.47
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.94
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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2,3-DIMETHYLPHENYL ISOCYANATE
- CAS RN: 1591-99-7
- Product Code: starshine_CAS1591-99-7
- Purity/Analytical method: >99.0%
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