CAS RN: 854621-90-2
BOC-4-AMINOHIPPURIC ACID
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250115 | 50mg / 250mg / 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS854621-90-2
- Purity/Analytical Methods: >99.0%
854621-90-2 / 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]acetic acid
Basic Information
CAS
854621-90-2
Multi CAS
Yes
Molecular Formula
C14H18N2O5
Molecular Weight
294.300000
Exact Mass
294.121572
InChI
InChI=1S/C14H18N2O5/c1-14(2,3)21-13(20)16-10-6-4-9(5-7-10)12(19)15-8-11(17)18/h4-7H,8H2,1-3H3,(H,15,19)(H,16,20)(H,17,18)
InChIKey
IJNIUQCEOZZTTR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
3
Molar refractivity
76.27
TPSA
104.73
LogP / Solubility
WLOGP
1.85
MLOGP
1.64
XLogP3
0.4
Consensus LogP
1.3
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.31
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.59
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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