CAS RN: 1613147-81-1
TERT-BUTYL 6-BROMO-8-FLUORO-1,2,3,4-TETRAHYDROISOQUINOLINE-2-CARBOXYLATE
- Product code: SSC-068970
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 | Beijing | Inquiry |
1613147-81-1 / tert-butyl 6-bromo-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate
Basic Information
CAS
1613147-81-1
Multi CAS
No
Molecular Formula
C14H17BrFNO2
Molecular Weight
330.190000
Exact Mass
329.042670
SMILES
CC(C)(C)OC(=O)N1CCC2=C(C1)C(=CC(=C2)Br)F
InChI
InChI=1S/C14H17BrFNO2/c1-14(2,3)19-13(18)17-5-4-9-6-10(15)7-12(16)11(9)8-17/h6-7H,4-5,8H2,1-3H3
InChIKey
SOFYXUCYXYSCEZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
74.45
TPSA
29.54
LogP / Solubility
WLOGP
3.88
MLOGP
3.43
XLogP3
3.4
Consensus LogP
3.57
Log S (ESOL)
-4.57
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.03
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.98
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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