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CAS 612833-45-1 Ethyl 5-iodo-2-methylbenzoate molecular structure lightbox
CAS RN: 612833-45-1

Ethyl 5-iodo-2-methylbenzoate

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5 package records5 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260210 100mg In stock Shanghai, Shenzhen, Tianjin, Wuhan Inquiry
Batchno.20251024 1g In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20250723 250mg In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20260212 25g In stock Shanghai Inquiry
Batchno.20251010 5g In stock Shanghai, Tianjin Inquiry
  • Product code: starshine_CAS612833-45-1
  • Purity/Analytical Methods: >99.0%
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612833-45-1 / ethyl 5-iodo-2-methylbenzoate

Standard CAS: 612833-45-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
612833-45-1
Multi CAS
No
Molecular Formula
C10H11IO2
Molecular Weight
290.100000
Exact Mass
289.980380
InChI
InChI=1S/C10H11IO2/c1-3-13-10(12)9-6-8(11)5-4-7(9)2/h4-6H,3H2,1-2H3
InChIKey
KIXOYKIVPNXTDY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
59.85
TPSA
26.3

LogP / Solubility

WLOGP
2.78
MLOGP
2.45
XLogP3
3.2
Consensus LogP
2.81
Log S (ESOL)
-3.6
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.94
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.09
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)
-2.52

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
1.5

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