CAS RN: 1305711-91-4
4,4,7-triMethyl-1,2,3,4-tetrahydroisoquinoline hydrochloride
- Product code: SSC-037196
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: 0.1g
- 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 |
|---|---|---|---|---|
| 0.1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
1305711-91-4 / 4,4,7-trimethyl-2,3-dihydro-1H-isoquinoline;hydrochloride
Basic Information
CAS
1305711-91-4
Multi CAS
No
Molecular Formula
C12H18ClN
Molecular Weight
211.730000
Exact Mass
211.112777
SMILES
CC1=CC2=C(C=C1)C(CNC2)(C)C.Cl
InChI
InChI=1S/C12H17N.ClH/c1-9-4-5-11-10(6-9)7-13-8-12(11,2)3;/h4-6,13H,7-8H2,1-3H3;1H
InChIKey
WUKIDKHWNXUNCL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.5
H-bond acceptors
1
H-bond donors
1
Molar refractivity
63.16
TPSA
12.03
LogP / Solubility
WLOGP
2.8
MLOGP
2.46
XLogP3
2.8
Consensus LogP
2.69
Log S (ESOL)
-3.23
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.32
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.36
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)
-2.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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