CAS RN: 208589-95-1
2-benzyl-6-nitro-1,2,3,4-tetrahydroisoquinoline
- Product code: SSC-098034
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 |
208589-95-1 / 2-benzyl-6-nitro-3,4-dihydro-1H-isoquinoline
Basic Information
CAS
208589-95-1
Multi CAS
No
Molecular Formula
C16H16N2O2
Molecular Weight
268.310000
Exact Mass
268.121178
SMILES
C1CN(CC2=C1C=C(C=C2)[N+](=O)[O-])CC3=CC=CC=C3
InChI
InChI=1S/C16H16N2O2/c19-18(20)16-7-6-15-12-17(9-8-14(15)10-16)11-13-4-2-1-3-5-13/h1-7,10H,8-9,11-12H2
InChIKey
ZKVVNEZVGMWFCN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
77.36
TPSA
46.38
LogP / Solubility
WLOGP
3.15
MLOGP
2.78
XLogP3
3.1
Consensus LogP
3.01
Log S (ESOL)
-3.74
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.04
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.38
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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