CAS RN: 1447607-37-5
tert-butyl 7-bromoquinolin-3-ylcarbamate
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250105 | 100mg / 250mg / 500mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1447607-37-5
- Purity/Analytical Methods: >99.0%
1447607-37-5 / tert-butyl N-(7-bromoquinolin-3-yl)carbamate
Basic Information
CAS
1447607-37-5
Multi CAS
No
Molecular Formula
C14H15BrN2O2
Molecular Weight
323.180000
Exact Mass
322.031690
SMILES
CC(C)(C)OC(=O)NC1=CN=C2C=C(C=CC2=C1)Br
InChI
InChI=1S/C14H15BrN2O2/c1-14(2,3)19-13(18)17-11-6-9-4-5-10(15)7-12(9)16-8-11/h4-8H,1-3H3,(H,17,18)
InChIKey
AOWVEPHQDAKJQF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
10
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
79.3
TPSA
51.22
LogP / Solubility
WLOGP
4.34
MLOGP
3.84
XLogP3
3.4
Consensus LogP
3.86
Log S (ESOL)
-4.9
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.35
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.49
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.61
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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