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CAS 1259519-59-9 trans 4-DiMethylaMinocrotonic Acid-d6 Hydrochloride molecular structure lightbox
CAS RN: 1259519-59-9

trans 4-DiMethylaMinocrotonic Acid-d6 Hydrochloride

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260616 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1259519-59-9
  • Purity/Analytical Methods: >99.0%
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1259519-59-9 / (E)-4-[bis(trideuteriomethyl)amino]but-2-enoic acid;hydrochloride

Standard CAS: 1259519-59-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1259519-59-9
Multi CAS
No
Molecular Formula
C6H12ClNO2
Molecular Weight
171.650000
Exact Mass
171.093317
SMILES
[2H]C([2H])([2H])N(C/C=C/C(=O)O)C([2H])([2H])[2H].Cl
InChI
InChI=1S/C6H11NO2.ClH/c1-7(2)5-3-4-6(8)9;/h3-4H,5H2,1-2H3,(H,8,9);1H/b4-3+;/i1D3,2D3;
InChIKey
UUHNQHFOIVLAQX-QHNUCIEHSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
42.58
TPSA
40.54

LogP / Solubility

WLOGP
0.61
MLOGP
0.53
XLogP3
0.61
Consensus LogP
0.58
Log S (ESOL)
-1.05
Class (ESOL)
Soluble
Log S (Ali)
-1.36
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.6
Class (SILICOS-IT)
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)
-3.3

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
1.5

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