CAS RN: 264602-74-6
7-BroMo-4,4-diMethyl-1,2,3,4-tetrahydro-isoquinoline
- Product code: SSC-124234
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 |
264602-74-6 / 7-bromo-4,4-dimethyl-2,3-dihydro-1H-isoquinoline
Basic Information
CAS
264602-74-6
Multi CAS
No
Molecular Formula
C11H14BrN
Molecular Weight
240.140000
Exact Mass
239.030960
SMILES
CC1(CNCC2=C1C=CC(=C2)Br)C
InChI
InChI=1S/C11H14BrN/c1-11(2)7-13-6-8-5-9(12)3-4-10(8)11/h3-5,13H,6-7H2,1-2H3
InChIKey
NOMMPPJSKTYNEA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.45
H-bond acceptors
1
H-bond donors
1
Molar refractivity
58.87
TPSA
12.03
LogP / Solubility
WLOGP
2.83
MLOGP
2.5
XLogP3
2.9
Consensus LogP
2.74
Log S (ESOL)
-3.45
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.57
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.57
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)
-2.18
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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