CAS RN: 1216719-27-5
2-BENZYLAMINO-2-METHYL-1-PROPANOL-D6
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250804 | 100mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1216719-27-5
- Purity/Analytical Methods: >99.0%
1216719-27-5 / 2-(benzylamino)-3,3,3-trideuterio-2-(trideuteriomethyl)propan-1-ol
Basic Information
CAS
1216719-27-5
Multi CAS
No
Molecular Formula
C11H17NO
Molecular Weight
185.300000
Exact Mass
185.168675
SMILES
[2H]C([2H])([2H])C(CO)(C([2H])([2H])[2H])NCC1=CC=CC=C1
InChI
InChI=1S/C11H17NO/c1-11(2,9-13)12-8-10-6-4-3-5-7-10/h3-7,12-13H,8-9H2,1-2H3/i1D3,2D3
InChIKey
JIDHEIXSIHNMCG-WFGJKAKNSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
54.45
TPSA
32.26
LogP / Solubility
WLOGP
1.55
MLOGP
1.36
XLogP3
1.2
Consensus LogP
1.37
Log S (ESOL)
-2
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.15
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.59
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)
-2.72
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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