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CAS 1020719-11-2 (R,S)-ANATABINE-2,4,5,6-D4 molecular structure lightbox
CAS RN: 1020719-11-2

(R,S)-ANATABINE-2,4,5,6-D4

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1 package records0 with current stock1 grade group
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Batchno.20250608 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1020719-11-2
  • Purity/Analytical Methods: >99.0%
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1020719-11-2 / 2,3,4,6-tetradeuterio-5-(1,2,3,6-tetrahydropyridin-2-yl)pyridine

RefChem:390807 | (+-)-1,2,3,6-Tetrahydro-2,3'-bipyridine-d4 | 881-971-5

Standard CAS: 1020719-11-2 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1020719-11-2
Multi CAS
Yes
Molecular Formula
C10H12N2
Molecular Weight
164.240000
Exact Mass
164.125155
SMILES
[2H]C1=C(C(=C(N=C1[2H])[2H])C2CC=CCN2)[2H]
InChI
InChI=1S/C10H12N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h1-4,6,8,10,12H,5,7H2/i3D,4D,6D,8D
InChIKey
SOPPBXUYQGUQHE-AJEVBKBKSA-N
Synonyms
RefChem:390807 (+-)-1,2,3,6-Tetrahydro-2,3'-bipyridine-d4 881-971-5 (R,S)-Anatabine-2,4,5,6-d4 (R,S)-Anatabine-d4

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
48.74
TPSA
24.92

LogP / Solubility

WLOGP
1.67
MLOGP
1.47
XLogP3
0.9
Consensus LogP
1.35
Log S (ESOL)
-2.19
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.08
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.21
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.51

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
2

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H331 (100%): Toxic if inhaled [Danger Acute toxicity, inhalation] H412 (100%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P304+P340, P305+P351+P338, P316, P321, P330, P337+P317, P403+P233, P405, and P501

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