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CAS 1000341-29-6 3-IODO-5-TERT-BUTYLBENZOIC ACID molecular structure lightbox
CAS RN: 1000341-29-6

3-IODO-5-TERT-BUTYLBENZOIC ACID

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260523 100mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1000341-29-6
  • Purity/Analytical Methods: >99.0%
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1000341-29-6 / 3-tert-butyl-5-iodobenzoic acid

3-(tert-Butyl)-5-iodobenzoic acid | 1000341-29-6 | 3-tert-butyl-5-iodobenzoic acid

Standard CAS: 1000341-29-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1000341-29-6
Multi CAS
No
Molecular Formula
C11H13IO2
Molecular Weight
304.120000
Exact Mass
303.996030
SMILES
CC(C)(C)C1=CC(=CC(=C1)C(=O)O)I
InChI
InChI=1S/C11H13IO2/c1-11(2,3)8-4-7(10(13)14)5-9(12)6-8/h4-6H,1-3H3,(H,13,14)
InChIKey
MKMRQBVKCBAPSH-UHFFFAOYSA-N
Synonyms
3-(tert-Butyl)-5-iodobenzoic acid 1000341-29-6 3-tert-butyl-5-iodobenzoic acid 3-Iodo-5-tert-butylbenzoic acid 3-(tert-Butyl)-5-iodobenzoicacid

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
64.82
TPSA
37.3

LogP / Solubility

WLOGP
3.29
MLOGP
2.9
XLogP3
3.8
Consensus LogP
3.33
Log S (ESOL)
-4.05
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.48
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.24

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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