CAS RN: 1221448-69-6
(4-(((Benzyloxy)carbonyl)(ethyl)-amino)phenyl)boronic acid
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260601 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1221448-69-6
- Purity/Analytical Methods: >99.0%
1221448-69-6 / [4-[ethyl(phenylmethoxycarbonyl)amino]phenyl]boronic acid
Basic Information
CAS
1221448-69-6
Multi CAS
No
Molecular Formula
C16H18BNO4
Molecular Weight
299.100000
Exact Mass
299.132888
SMILES
B(C1=CC=C(C=C1)N(CC)C(=O)OCC2=CC=CC=C2)(O)O
InChI
InChI=1S/C16H18BNO4/c1-2-18(15-10-8-14(9-11-15)17(20)21)16(19)22-12-13-6-4-3-5-7-13/h3-11,20-21H,2,12H2,1H3
InChIKey
ZQSANIXVXNVIRM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
85.91
TPSA
70
LogP / Solubility
WLOGP
1.53
MLOGP
1.36
XLogP3
1.53
Consensus LogP
1.47
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.12
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.47
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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