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CAS 1216715-80-8 Amiodarone-D4 HCl molecular structure lightbox
CAS RN: 1216715-80-8

Amiodarone-D4 HCl

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260525 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1216715-80-8
  • Purity/Analytical Methods: >99.0%
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1216715-80-8 / (2-butyl-1-benzofuran-3-yl)-[3,5-diiodo-4-[1,1,2,2-tetradeuterio-2-(diethylamino)ethoxy]phenyl]methanone;hydrochloride

Standard CAS: 1216715-80-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1216715-80-8
Multi CAS
No
Molecular Formula
C25H30ClI2NO3
Molecular Weight
685.800000
Exact Mass
685.025470
SMILES
[2H]C([2H])(C([2H])([2H])OC1=C(C=C(C=C1I)C(=O)C2=C(OC3=CC=CC=C32)CCCC)I)N(CC)CC.Cl
InChI
InChI=1S/C25H29I2NO3.ClH/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3;/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3;1H/i13D2,14D2;
InChIKey
ITPDYQOUSLNIHG-MMJSDMDPSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
15
Fraction Csp3
0.4
Rotatable bonds
11
H-bond acceptors
4
H-bond donors
1
Molar refractivity
150.67
TPSA
42.68

LogP / Solubility

WLOGP
7.36
MLOGP
6.53
XLogP3
7.36
Consensus LogP
7.08
Log S (ESOL)
-8.32
Class (ESOL)
Insoluble
Log S (Ali)
-10.46
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.52
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.65

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H312+H332 (97.4%): Harmful in contact with skin or if inhaled [Warning Acute toxicity, dermal; acute toxicity, inhalation] H312 (97.4%): Harmful in contact with skin [Warning Acute toxicity, dermal] H332 (97.4%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P271, P280, P302+P352, P304+P340, P317, P321, P362+P364, and P501

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