CAS RN: 24226-29-7
Benzoic acid, 4-(hydroxyamino)-, methyl ester
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS24226-29-7
- Purity/Analytical Methods: >99.0%
24226-29-7 / methyl 4-(hydroxyamino)benzoate
Basic Information
CAS
24226-29-7
Multi CAS
No
Molecular Formula
C8H9NO3
Molecular Weight
167.160000
Exact Mass
167.058243
SMILES
COC(=O)C1=CC=C(C=C1)NO
InChI
InChI=1S/C8H9NO3/c1-12-8(10)6-2-4-7(9-11)5-3-6/h2-5,9,11H,1H3
InChIKey
SXUWFAHIDCNUIG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
43.19
TPSA
58.56
LogP / Solubility
WLOGP
1.27
MLOGP
1.12
XLogP3
1.8
Consensus LogP
1.4
Log S (ESOL)
-1.92
Class (ESOL)
Soluble
Log S (Ali)
-1.85
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.04
Class (SILICOS-IT)
Moderately 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)
-2.83
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
1.5
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