CAS RN: 1704121-98-1
(4-(3-(cyclohexylamino)propoxy)-3-fluorophenyl)boronic acid hydrochloride
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260312 | 500mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1704121-98-1
- Purity/Analytical Methods: >99.0%
1704121-98-1 / [4-[3-(cyclohexylamino)propoxy]-3-fluorophenyl]boronic acid;hydrochloride
Basic Information
CAS
1704121-98-1
Multi CAS
No
Molecular Formula
C15H24BClFNO3
Molecular Weight
331.600000
Exact Mass
331.152180
SMILES
B(C1=CC(=C(C=C1)OCCCNC2CCCCC2)F)(O)O.Cl
InChI
InChI=1S/C15H23BFNO3.ClH/c17-14-11-12(16(19)20)7-8-15(14)21-10-4-9-18-13-5-2-1-3-6-13;/h7-8,11,13,18-20H,1-6,9-10H2;1H
InChIKey
LONRDIUYHINAJB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
3
Molar refractivity
88.46
TPSA
61.72
LogP / Solubility
WLOGP
1.62
MLOGP
1.44
XLogP3
1.62
Consensus LogP
1.56
Log S (ESOL)
-2.66
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.45
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.59
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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