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CAS 1211531-67-7 5-bromo-3-chloro-2-isopropoxypyridine molecular structure lightbox
CAS RN: 1211531-67-7

5-bromo-3-chloro-2-isopropoxypyridine

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250310 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1211531-67-7
  • Purity/Analytical Methods: >99.0%
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1211531-67-7 / 5-bromo-3-chloro-2-propan-2-yloxypyridine

5-Bromo-3-chloro-2-isopropoxypyridine | 5-bromo-3-chloro-2-propan-2-yloxypyridine | MFCD17013176

Standard CAS: 1211531-67-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1211531-67-7
Multi CAS
No
Molecular Formula
C8H9BrClNO
Molecular Weight
250.520000
Exact Mass
248.955600
SMILES
CC(C)OC1=C(C=C(C=N1)Br)Cl
InChI
InChI=1S/C8H9BrClNO/c1-5(2)12-8-7(10)3-6(9)4-11-8/h3-5H,1-2H3
InChIKey
LPLUCQNCCSTLNT-UHFFFAOYSA-N
Synonyms
5-Bromo-3-chloro-2-isopropoxypyridine 5-bromo-3-chloro-2-propan-2-yloxypyridine MFCD17013176 5-Bromo-3-chloro-2-isopropoxy-pyridine 5-BROMO-3-CHLORO-2-(PROPAN-2-YLOXY)PYRIDINE

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
52.71
TPSA
22.12

LogP / Solubility

WLOGP
3.28
MLOGP
2.9
XLogP3
3.3
Consensus LogP
3.16
Log S (ESOL)
-3.7
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.99
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.25
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.92

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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