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CAS 1334532-23-8 HWDFIOSIRGUUSM-QSSUHCIYSA-N molecular structure lightbox
CAS RN: 1334532-23-8

HWDFIOSIRGUUSM-QSSUHCIYSA-N

  • Product code: SSC-040223
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.005g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1334532-23-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.005g ≥95% 0 Out of Stock Shanghai Inquiry

1334532-23-8 / [(2R)-3-carboxy-2-(3-methylbutanoyloxy)propyl]-tris(trideuteriomethyl)azanium chloride

Standard CAS: 1334532-23-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1334532-23-8
Multi CAS
No
Molecular Formula
C12H24ClNO4
Molecular Weight
290.830000
Exact Mass
290.195877
SMILES
[2H]C([2H])([2H])[N+](C[C@@H](CC(=O)O)OC(=O)CC(C)C)(C([2H])([2H])[2H])C([2H])([2H])[2H].[Cl-]
InChI
InChI=1S/C12H23NO4.ClH/c1-9(2)6-12(16)17-10(7-11(14)15)8-13(3,4)5;/h9-10H,6-8H2,1-5H3;1H/t10-;/m1./s1/i3D3,4D3,5D3;
InChIKey
HWDFIOSIRGUUSM-UGYZPRMBSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.83
Rotatable bonds
7
H-bond acceptors
3
H-bond donors
1
Molar refractivity
64.49
TPSA
63.6

LogP / Solubility

WLOGP
-1.87
MLOGP
-1.64
XLogP3
-1.87
Consensus LogP
-1.79
Log S (ESOL)
0.05
Class (ESOL)
Highly soluble
Log S (Ali)
-0.52
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.78
Class (SILICOS-IT)
Very 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)
-5.77

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
2

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