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CAS 1803581-94-3 Methyl 3-iodo-4,5,6,7-tetrahydro-1H-indazole-6-carboxylate molecular structure lightbox
CAS RN: 1803581-94-3

Methyl 3-iodo-4,5,6,7-tetrahydro-1H-indazole-6-carboxylate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250118 100mg / 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1803581-94-3
  • Purity/Analytical Methods: >99.0%
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1803581-94-3 / methyl 3-iodo-4,5,6,7-tetrahydro-1H-indazole-6-carboxylate

Standard CAS: 1803581-94-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1803581-94-3
Multi CAS
No
Molecular Formula
C9H11IN2O2
Molecular Weight
306.100000
Exact Mass
305.986530
SMILES
COC(=O)C1CCC2=C(C1)NN=C2I
InChI
InChI=1S/C9H11IN2O2/c1-14-9(13)5-2-3-6-7(4-5)11-12-8(6)10/h5H,2-4H2,1H3,(H,11,12)
InChIKey
ASGQEWAVHWBJRG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.56
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
58.84
TPSA
54.98

LogP / Solubility

WLOGP
1.29
MLOGP
1.15
XLogP3
1.4
Consensus LogP
1.28
Log S (ESOL)
-2.75
Class (ESOL)
Moderately soluble
Log S (Ali)
-3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.84
Class (SILICOS-IT)
Moderately 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)
-3.67

Drug-likeness / Medicinal Chemistry

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

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