CAS RN: 186390-63-6
7-Bromo-6-nitro-n-tert-butoxycarbonyl-1,2,3,4-tetrahydroisoquinoline
- Product code: SSC-086444
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g, 5g
- Available purity: >95%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
186390-63-6 / tert-butyl 7-bromo-6-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
Basic Information
CAS
186390-63-6
Multi CAS
No
Molecular Formula
C14H17BrN2O4
Molecular Weight
357.200000
Exact Mass
356.037170
SMILES
CC(C)(C)OC(=O)N1CCC2=CC(=C(C=C2C1)Br)[N+](=O)[O-]
InChI
InChI=1S/C14H17BrN2O4/c1-14(2,3)21-13(18)16-5-4-9-7-12(17(19)20)11(15)6-10(9)8-16/h6-7H,4-5,8H2,1-3H3
InChIKey
RVAPXPOTRYDTJS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
81.14
TPSA
72.68
LogP / Solubility
WLOGP
3.65
MLOGP
3.23
XLogP3
3.2
Consensus LogP
3.36
Log S (ESOL)
-4.5
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.13
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
Yes
Log Kp (skin permeation)
-2.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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