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CAS 1801253-90-6 5-CHLORO-3-(CHLOROMETHYL)-1-(TETRAHYDRO-2H-PYRAN-2-YL)-1H-INDAZOLE molecular structure lightbox
CAS RN: 1801253-90-6

5-CHLORO-3-(CHLOROMETHYL)-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.20250415 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1801253-90-6
  • Purity/Analytical Methods: >99.0%
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1801253-90-6 / 5-chloro-3-(chloromethyl)-1-(oxan-2-yl)indazole

Standard CAS: 1801253-90-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1801253-90-6
Multi CAS
No
Molecular Formula
C13H14Cl2N2O
Molecular Weight
285.170000
Exact Mass
284.048319
SMILES
C1CCOC(C1)N2C3=C(C=C(C=C3)Cl)C(=N2)CCl
InChI
InChI=1S/C13H14Cl2N2O/c14-8-11-10-7-9(15)4-5-12(10)17(16-11)13-3-1-2-6-18-13/h4-5,7,13H,1-3,6,8H2
InChIKey
FMERBZWNHKNJIC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
73.14
TPSA
27.05

LogP / Solubility

WLOGP
4.13
MLOGP
3.64
XLogP3
3.4
Consensus LogP
3.72
Log S (ESOL)
-4.45
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.88
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.18
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.53

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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