CAS RN: 2059944-11-3
2(1H)-Isoquinolinecarboxylic acid, 5-amino-8-bromo-3,4-dihydro-, 1,1-dimethylethyl ester
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250622 | 1g | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS2059944-11-3
- Purity/Analytical Methods: >99.0%
2059944-11-3 / tert-butyl 5-amino-8-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate
Basic Information
CAS
2059944-11-3
Multi CAS
No
Molecular Formula
C14H19BrN2O2
Molecular Weight
327.220000
Exact Mass
326.062990
SMILES
CC(C)(C)OC(=O)N1CCC2=C(C=CC(=C2C1)Br)N
InChI
InChI=1S/C14H19BrN2O2/c1-14(2,3)19-13(18)17-7-6-9-10(8-17)11(15)4-5-12(9)16/h4-5H,6-8,16H2,1-3H3
InChIKey
FGICENBYTMMDQZ-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
3
H-bond donors
1
Molar refractivity
78.9
TPSA
55.56
LogP / Solubility
WLOGP
3.32
MLOGP
2.94
XLogP3
2.7
Consensus LogP
2.99
Log S (ESOL)
-4.2
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.64
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.55
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.36
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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