![CAS 1704073-94-8 (4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylMethyl)phenyl)boronic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB92720956.gif)
CAS RN: 1704073-94-8
(4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylMethyl)phenyl)boronic acid
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250526 | 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1704073-94-8
- Purity/Analytical Methods: >99.0%
1704073-94-8 / [4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]boronic acid
Basic Information
CAS
1704073-94-8
Multi CAS
No
Molecular Formula
C14H20BNO4
Molecular Weight
277.130000
Exact Mass
277.148538
SMILES
B(C1=CC=C(C=C1)CN2CCC3(CC2)OCCO3)(O)O
InChI
InChI=1S/C14H20BNO4/c17-15(18)13-3-1-12(2-4-13)11-16-7-5-14(6-8-16)19-9-10-20-14/h1-4,17-18H,5-11H2
InChIKey
JKIZTNBKBGWIAF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
75.41
TPSA
62.16
LogP / Solubility
WLOGP
-0.29
MLOGP
-0.25
XLogP3
-0.29
Consensus LogP
-0.28
Log S (ESOL)
-1.4
Class (ESOL)
Soluble
Log S (Ali)
-1.62
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.58
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)
-4.62
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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![CAS 1704074-09-8 (2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-4,5-difluorophenyl)boronic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB92727399.gif)
