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CAS 1217473-60-3 3,3′,5-Triiodothyronine-(tyrosine ring-13C6) hydrochloride molecular structure lightbox
CAS RN: 1217473-60-3

3,3′,5-Triiodothyronine-(tyrosine ring-13C6) hydrochloride

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260309 1mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1217473-60-3
  • Purity/Analytical Methods: >99.0%
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1217473-60-3 / (2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]propanoic acid;hydrochloride

Standard CAS: 1217473-60-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1217473-60-3
Multi CAS
No
Molecular Formula
C15H13ClI3NO4
Molecular Weight
693.390000
Exact Mass
692.786900
SMILES
C1=CC(=C(C=C1O[13C]2=[13C]([13CH]=[13C]([13CH]=[13C]2I)C[C@@H](C(=O)O)N)I)I)O.Cl
InChI
InChI=1S/C15H12I3NO4.ClH/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22;/h1-4,6,12,20H,5,19H2,(H,21,22);1H/t12-;/m0./s1/i3+1,4+1,7+1,10+1,11+1,14+1;
InChIKey
HFEMPWKWYHWPQX-JHEBROADSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
3
Molar refractivity
119.34
TPSA
92.78

LogP / Solubility

WLOGP
4.37
MLOGP
3.91
XLogP3
4.37
Consensus LogP
4.22
Log S (ESOL)
-6.9
Class (ESOL)
Insoluble
Log S (Ali)
-8.36
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.36
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.81

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

Safety & Transport

Pictogram(s)
Irritant Health Hazard
Signal
Warning
GHS Hazard Statements
H315 (97.4%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (97.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] H361 (100%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]
Precautionary Statement Codes
P203, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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