CAS RN: 249922-60-9
(S)-2-(dibenzylamino)butan-1-ol(WXC08855)
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.20250418 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS249922-60-9
- Purity/Analytical Methods: >99.0%
249922-60-9 / (2S)-2-(dibenzylamino)butan-1-ol
Basic Information
CAS
249922-60-9
Multi CAS
No
Molecular Formula
C18H23NO
Molecular Weight
269.400000
Exact Mass
269.177964
SMILES
CC[C@@H](CO)N(CC1=CC=CC=C1)CC2=CC=CC=C2
InChI
InChI=1S/C18H23NO/c1-2-18(15-20)19(13-16-9-5-3-6-10-16)14-17-11-7-4-8-12-17/h3-12,18,20H,2,13-15H2,1H3/t18-/m0/s1
InChIKey
RWDGCGHIPSWDTF-SFHVURJKSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
7
H-bond acceptors
2
H-bond donors
1
Molar refractivity
83.3
TPSA
23.47
LogP / Solubility
WLOGP
3.46
MLOGP
3.05
XLogP3
3.5
Consensus LogP
3.34
Log S (ESOL)
-3.67
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.27
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.12
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.91
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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