CAS RN: 1213971-03-9
(2S)-2-(4-TERT-BUTYLPHENYL)-2-(METHYLAMINO)ETHAN-1-OL
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.20260404 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1213971-03-9
- Purity/Analytical Methods: >99.0%
1213971-03-9 / (2S)-2-(4-tert-butylphenyl)-2-(methylamino)ethanol
Basic Information
CAS
1213971-03-9
Multi CAS
No
Molecular Formula
C13H21NO
Molecular Weight
207.310000
Exact Mass
207.162314
SMILES
CC(C)(C)C1=CC=C(C=C1)[C@@H](CO)NC
InChI
InChI=1S/C13H21NO/c1-13(2,3)11-7-5-10(6-8-11)12(9-15)14-4/h5-8,12,14-15H,9H2,1-4H3/t12-/m1/s1
InChIKey
UGHHHSPAKWZOBK-GFCCVEGCSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
64.03
TPSA
32.26
LogP / Solubility
WLOGP
2.24
MLOGP
1.97
XLogP3
2.3
Consensus LogP
2.17
Log S (ESOL)
-2.63
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.88
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.22
Class (SILICOS-IT)
Poorly 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)
-2.4
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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