CAS RN: 1616064-77-7
(R)-2-(oxiran-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline
- Product code: SSC-069205
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
1616064-77-7 / 2-[[(2R)-oxiran-2-yl]methyl]-3,4-dihydro-1H-isoquinoline
Basic Information
CAS
1616064-77-7
Multi CAS
No
Molecular Formula
C12H15NO
Molecular Weight
189.250000
Exact Mass
189.115364
SMILES
C1CN(CC2=CC=CC=C21)C[C@@H]3CO3
InChI
InChI=1S/C12H15NO/c1-2-4-11-7-13(8-12-9-14-12)6-5-10(11)3-1/h1-4,12H,5-9H2
InChIKey
OBDIDGKANKNXDV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
55.16
TPSA
15.77
LogP / Solubility
WLOGP
1.44
MLOGP
1.27
XLogP3
1.5
Consensus LogP
1.4
Log S (ESOL)
-2.11
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.15
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.33
Class (SILICOS-IT)
Moderately 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)
-2.85
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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