CAS RN: 51-61-6
3-Hydroxytyramine
Product Availability
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9 package records8 with current stock3 grade groups
- Product code: starshine_CAS51-61-6
- Purity/Analytical Methods: >99.0%
51-61-6 / 4-(2-aminoethyl)benzene-1,2-diol
Basic Information
CAS
51-61-6
Multi CAS
Yes
Molecular Formula
C8H11NO2
Molecular Weight
153.180000
Exact Mass
153.078979
InChI
InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
InChIKey
VYFYYTLLBUKUHU-UHFFFAOYSA-N
Physical Properties
Melting Point
128 °C
Physical Description
Solid
Appearance
Stout prisms
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
3
Molar refractivity
42.53
TPSA
66.48
LogP / Solubility
WLOGP
0.6
MLOGP
0.52
XLogP3
-1
Consensus LogP
0.04
Log S (ESOL)
-1.44
Class (ESOL)
Soluble
Log S (Ali)
-1.25
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.39
Class (SILICOS-IT)
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)
-3.23
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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