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CAS 1380917-35-0 5-broMo-3-iodo-1-(tetrahydro-2H-pyran-2-yl)-1H-indazole molecular structure lightbox
CAS RN: 1380917-35-0

5-broMo-3-iodo-1-(tetrahydro-2H-pyran-2-yl)-1H-indazole

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250520 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1380917-35-0
  • Purity/Analytical Methods: >99.0%
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1380917-35-0 / 5-bromo-3-iodo-1-(oxan-2-yl)indazole

Standard CAS: 1380917-35-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1380917-35-0
Multi CAS
No
Molecular Formula
C12H12BrIN2O
Molecular Weight
407.040000
Exact Mass
405.917770
SMILES
C1CCOC(C1)N2C3=C(C=C(C=C3)Br)C(=N2)I
InChI
InChI=1S/C12H12BrIN2O/c13-8-4-5-10-9(7-8)12(14)15-16(10)11-3-1-2-6-17-11/h4-5,7,11H,1-3,6H2
InChIKey
GZSUPLKKIDJNBU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.42
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
78.99
TPSA
27.05

LogP / Solubility

WLOGP
4.1
MLOGP
3.64
XLogP3
3.7
Consensus LogP
3.81
Log S (ESOL)
-5.27
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.86
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.83
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.29

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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