CAS RN: 1795135-93-1
(2Z)-3-(4-AMino-3,5-diMethylphenyl)-2-propenenitrile-d6
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251014 | 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1795135-93-1
- Purity/Analytical Methods: >99.0%
1795135-93-1 / (Z)-3-[4-amino-3,5-bis(trideuteriomethyl)phenyl]prop-2-enenitrile
Basic Information
CAS
1795135-93-1
Multi CAS
No
Molecular Formula
C11H12N2
Molecular Weight
178.260000
Exact Mass
178.137709
SMILES
[2H]C([2H])([2H])C1=CC(=CC(=C1N)C([2H])([2H])[2H])/C=C\C#N
InChI
InChI=1S/C11H12N2/c1-8-6-10(4-3-5-12)7-9(2)11(8)13/h3-4,6-7H,13H2,1-2H3/b4-3-/i1D3,2D3
InChIKey
JNRBSZUSHVFWIK-WUVOMKSVSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.18
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
54.98
TPSA
49.81
LogP / Solubility
WLOGP
2.42
MLOGP
2.13
XLogP3
2.1
Consensus LogP
2.22
Log S (ESOL)
-2.71
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.72
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.91
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)
-2.05
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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