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CAS 58456-91-0 2-aminomethyl-4-t-butyl-6-iodophenol molecular structure lightbox
CAS RN: 58456-91-0

2-aminomethyl-4-t-butyl-6-iodophenol

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250625 1mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS58456-91-0
  • Purity/Analytical Methods: >99.0%
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58456-91-0 / 2-(aminomethyl)-4-tert-butyl-6-iodophenol

Standard CAS: 58456-91-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
58456-91-0
Multi CAS
Yes
Molecular Formula
C11H16InO
Molecular Weight
305.150000
Exact Mass
305.027660
InChI
InChI=1S/C11H16INO/c1-11(2,3)8-4-7(6-13)10(14)9(12)5-8/h4-5,14H,6,13H2,1-3H3
InChIKey
SSEAPVMQZPKNQZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
67.42
TPSA
46.25

LogP / Solubility

WLOGP
2.75
MLOGP
2.44
XLogP3
3.3
Consensus LogP
2.83
Log S (ESOL)
-3.72
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.05
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.05
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.63

Drug-likeness / Medicinal Chemistry

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

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