CAS RN: 50961-68-7
(1S,2S)-2-Amino-1-(4-aminophenyl)propane-1,3-diol
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260630 | 100mg / 250mg / 1g / 5g | Confirm by inquiry | Shanghai | 5-7 business days | Inquiry |
- Product code: LINS897548
50961-68-7 / (1S,2S)-2-amino-1-(4-aminophenyl)propane-1,3-diol
Basic Information
CAS
50961-68-7
Multi CAS
Yes
Molecular Formula
C9H14N2O2
Molecular Weight
182.220000
Exact Mass
182.105528
InChI
InChI=1S/C9H14N2O2/c10-7-3-1-6(2-4-7)9(13)8(11)5-12/h1-4,8-9,12-13H,5,10-11H2/t8-,9-/m0/s1
InChIKey
HOSHJSFGXZIFCZ-IUCAKERBSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
4
Molar refractivity
50.88
TPSA
92.5
LogP / Solubility
WLOGP
-0.38
MLOGP
-0.33
XLogP3
-1.2
Consensus LogP
-0.64
Log S (ESOL)
-0.88
Class (ESOL)
Very soluble
Log S (Ali)
-0.78
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.89
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.1
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
2.5
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