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CAS 2089301-09-5 tert-Butyl (7-bromoisoquinolin-3-yl)carbamate molecular structure lightbox
CAS RN: 2089301-09-5

tert-Butyl (7-bromoisoquinolin-3-yl)carbamate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250515 100mg / 250mg Out of stock 15 business days Inquiry
  • Product code: LINB900265
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2089301-09-5 / tert-butyl N-(7-bromoisoquinolin-3-yl)carbamate

Standard CAS: 2089301-09-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2089301-09-5
Multi CAS
No
Molecular Formula
C14H15BrN2O2
Molecular Weight
323.180000
Exact Mass
322.031690
SMILES
CC(C)(C)OC(=O)NC1=NC=C2C=C(C=CC2=C1)Br
InChI
InChI=1S/C14H15BrN2O2/c1-14(2,3)19-13(18)17-12-7-9-4-5-11(15)6-10(9)8-16-12/h4-8H,1-3H3,(H,16,17,18)
InChIKey
XGBGOWSZYBVQDI-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
3.7
Consensus LogP
3.96
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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