CAS RN: 1263378-86-4
7-Bromo-2-methyl-1,2,3,4-tetrahydro-isoquinoline hydrochloride
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251028 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1263378-86-4
- Purity/Analytical Methods: >99.0%
1263378-86-4 / 7-bromo-2-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride
Basic Information
CAS
1263378-86-4
Multi CAS
No
Molecular Formula
C10H13BrClN
Molecular Weight
262.570000
Exact Mass
260.991990
SMILES
CN1CCC2=C(C1)C=C(C=C2)Br.Cl
InChI
InChI=1S/C10H12BrN.ClH/c1-12-5-4-8-2-3-10(11)6-9(8)7-12;/h2-3,6H,4-5,7H2,1H3;1H
InChIKey
UJYZSZGQLKWZME-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.4
H-bond acceptors
1
H-bond donors
1
Molar refractivity
61.43
TPSA
3.24
LogP / Solubility
WLOGP
2.86
MLOGP
2.52
XLogP3
2.86
Consensus LogP
2.75
Log S (ESOL)
-3.61
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.78
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.74
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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