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CAS 202656-13-1 TRIS-D11 molecular structure lightbox
CAS RN: 202656-13-1

TRIS-D11

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Batchno.20260621 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS202656-13-1
  • Purity/Analytical Methods: >99.0%
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202656-13-1 / N,N,1,1,3,3-hexadeuterio-1,3-dideuteriooxy-2-[dideuterio(deuteriooxy)methyl]propan-2-amine

Standard CAS: 202656-13-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
202656-13-1
Multi CAS
No
Molecular Formula
C4H11NO3
Molecular Weight
132.200000
Exact Mass
132.142937
SMILES
[2H]C([2H])(C(C([2H])([2H])O[2H])(C([2H])([2H])O[2H])N([2H])[2H])O[2H]
InChI
InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2/i1D2,2D2,3D2,6D,7D,8D/hD2
InChIKey
LENZDBCJOHFCAS-RNVFPDRBSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
1
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
4
Molar refractivity
28.18
TPSA
86.71

LogP / Solubility

WLOGP
-2.34
MLOGP
-2.07
XLogP3
-2.9
Consensus LogP
-2.44
Log S (ESOL)
1.08
Class (ESOL)
Highly soluble
Log S (Ali)
1.14
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.13
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.12

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): 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]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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