CAS RN: 51-42-3
L-Adrenaline Bitartrate
Product Availability
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4 package records3 with current stock1 grade group
- Product code: ICTA0175
- Purity/Analytical Methods: >98.0%(T)(HPLC)
51-42-3 / (2R,3R)-2,3-dihydroxybutanedioic acid;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol
Basic Information
CAS
51-42-3
Multi CAS
Yes
Molecular Formula
C13H19NO9
Molecular Weight
333.290000
Exact Mass
333.105981
InChI
InChI=1S/C9H13NO3.C4H6O6/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;5-1(3(7)8)2(6)4(9)10/h2-4,9-13H,5H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t9-;1-,2-/m01/s1
InChIKey
YLXIPWWIOISBDD-NDAAPVSOSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
6
H-bond acceptors
8
H-bond donors
8
Molar refractivity
75.94
TPSA
187.78
LogP / Solubility
WLOGP
-1.77
MLOGP
-1.54
XLogP3
-1.77
Consensus LogP
-1.69
Log S (ESOL)
-0.59
Class (ESOL)
Very soluble
Log S (Ali)
-1.01
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.08
Class (SILICOS-IT)
Soluble
ADME
GI absorption
Low
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)
-6.01
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
4
