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CAS 586330-18-9 1H-INDAZOLE-1-CARBOXYLIC ACID,3-IODO-6-NITRO-,1,1-DIMETHYLETHYL ESTER molecular structure lightbox
CAS RN: 586330-18-9

1H-INDAZOLE-1-CARBOXYLIC ACID,3-IODO-6-NITRO-,1,1-DIMETHYLETHYL ESTER

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260125 100mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS586330-18-9
  • Purity/Analytical Methods: >99.0%
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586330-18-9 / tert-butyl 3-iodo-6-nitroindazole-1-carboxylate

Standard CAS: 586330-18-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
586330-18-9
Multi CAS
No
Molecular Formula
C12H12In3O4
Molecular Weight
389.150000
Exact Mass
388.987250
InChI
InChI=1S/C12H12IN3O4/c1-12(2,3)20-11(17)15-9-6-7(16(18)19)4-5-8(9)10(13)14-15/h4-6H,1-3H3
InChIKey
LDINLYRPDJPXTG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
9
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
6
Molar refractivity
80.74
TPSA
87.26

LogP / Solubility

WLOGP
3.33
MLOGP
2.96
XLogP3
3.4
Consensus LogP
3.23
Log S (ESOL)
-4.62
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.16
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.08
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
Yes
Log Kp (skin permeation)
-2.73

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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