CAS RN: 2482-25-9
4-HYDROXY-BZ-GLY-OH
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS2482-25-9
- Purity/Analytical Methods: >99.0%
2482-25-9 / 2-[(4-hydroxybenzoyl)amino]acetic acid
Basic Information
CAS
2482-25-9
Multi CAS
No
Molecular Formula
C9H9NO4
Molecular Weight
195.170000
Exact Mass
195.053158
SMILES
C1=CC(=CC=C1C(=O)NCC(=O)O)O
InChI
InChI=1S/C9H9NO4/c11-7-3-1-6(2-4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
InChIKey
ZMHLUFWWWPBTIU-UHFFFAOYSA-N
Physical Properties
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
3
Molar refractivity
48.08
TPSA
86.63
LogP / Solubility
WLOGP
0.21
MLOGP
0.18
XLogP3
-0.6
Consensus LogP
-0.07
Log S (ESOL)
-1.3
Class (ESOL)
Soluble
Log S (Ali)
-1.31
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.46
Class (SILICOS-IT)
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)
-3.76
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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