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CAS 129138-58-5 CLENBUTEROL D9 molecular structure lightbox
CAS RN: 129138-58-5

CLENBUTEROL D9

  • Product code: SSC-036306
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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 129138-58-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.005g ≥95% 0 Out of Stock Beijing Inquiry

129138-58-5 / 1-(4-amino-3,5-dichlorophenyl)-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]ethanol

Standard CAS: 129138-58-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
129138-58-5
Multi CAS
No
Molecular Formula
C12H18Cl2N2O
Molecular Weight
286.240000
Exact Mass
285.136109
SMILES
[2H]C([2H])([2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])NCC(C1=CC(=C(C(=C1)Cl)N)Cl)O
InChI
InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3/i1D3,2D3,3D3
InChIKey
STJMRWALKKWQGH-GQALSZNTSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
3
Molar refractivity
73.59
TPSA
58.28

LogP / Solubility

WLOGP
3
MLOGP
2.65
XLogP3
2.2
Consensus LogP
2.62
Log S (ESOL)
-3.51
Class (ESOL)
Poorly soluble
Log S (Ali)
-4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.31
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.28

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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