CAS RN: 136247-07-9
5-methoxy-1,2,3,4-tetrahydro-N-(phenylmethyl)- 2-Naphthalenamine (Rotigotine)
- Product code: SSC-045168
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 |
136247-07-9 / N-benzyl-5-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine
Basic Information
CAS
136247-07-9
Multi CAS
No
Molecular Formula
C18H21NO
Molecular Weight
267.400000
Exact Mass
267.162314
SMILES
COC1=CC=CC2=C1CCC(C2)NCC3=CC=CC=C3
InChI
InChI=1S/C18H21NO/c1-20-18-9-5-8-15-12-16(10-11-17(15)18)19-13-14-6-3-2-4-7-14/h2-9,16,19H,10-13H2,1H3
InChIKey
OZFLGQHJVWSALN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
82.09
TPSA
21.26
LogP / Solubility
WLOGP
3.34
MLOGP
2.95
XLogP3
3.7
Consensus LogP
3.33
Log S (ESOL)
-3.78
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.65
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)
-1.98
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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