CAS RN: 1551455-15-2
(2S,3S)-1,4-diphenylbutane-2,3-diamine
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260416 | 1g | Out of stock | Inquiry |
- Product code: starshine_CAS1551455-15-2
- Purity/Analytical Methods: >99.0%
1551455-15-2 / (2S,3S)-1,4-diphenylbutane-2,3-diamine
Basic Information
CAS
1551455-15-2
Multi CAS
No
Molecular Formula
C16H20N2
Molecular Weight
240.340000
Exact Mass
240.162649
SMILES
C1=CC=C(C=C1)C[C@@H]([C@H](CC2=CC=CC=C2)N)N
InChI
InChI=1S/C16H20N2/c17-15(11-13-7-3-1-4-8-13)16(18)12-14-9-5-2-6-10-14/h1-10,15-16H,11-12,17-18H2/t15-,16-/m0/s1
InChIKey
MAJWDNIRYJWIQU-HOTGVXAUSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
2
Molar refractivity
76.24
TPSA
52.04
LogP / Solubility
WLOGP
2.13
MLOGP
1.88
XLogP3
2.5
Consensus LogP
2.17
Log S (ESOL)
-2.83
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.07
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.59
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.68
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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