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 |
79023-51-1 / 1,3,3-trimethyl-4H-isoquinoline
Basic Information
CAS
79023-51-1
Multi CAS
Yes
Molecular Formula
C12H15N
Molecular Weight
173.250000
Exact Mass
173.120449
InChI
InChI=1S/C12H15N/c1-9-11-7-5-4-6-10(11)8-12(2,3)13-9/h4-7H,8H2,1-3H3
InChIKey
HFNOAVXTUXLYNM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.42
H-bond acceptors
1
Molar refractivity
56.44
TPSA
12.36
LogP / Solubility
WLOGP
2.83
MLOGP
2.49
XLogP3
2.2
Consensus LogP
2.51
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.02
Class (Ali)
Poorly 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)
-1.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
![CAS 84387-89-3 3-Amino-5-nitrobenz[d]isothiazole molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/a1562-jpgcontextbwfzdgvyfhjvb3r8mzi4ndn8aw1hz2uvanblz3xomdkvadezlzg5mjgzmzu2ote4mdyvqte1njiuanbnfdbmmwyxmtywnwi5m2nlmgiyyzbiogexogqwntmxyze4ntjlodnhodywmjdhmdqxnge0ngi5ztzmzwy3ytjlzdk.jpeg)
