CAS RN: 1704073-73-3
(4-(((4-broMobenzyl)(Methyl)aMino)Methyl)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.20251130 | 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1704073-73-3
- Purity/Analytical Methods: >99.0%
1704073-73-3 / [4-[[(4-bromophenyl)methyl-methylamino]methyl]phenyl]boronic acid
Basic Information
CAS
1704073-73-3
Multi CAS
No
Molecular Formula
C15H17BBrNO2
Molecular Weight
334.020000
Exact Mass
333.053570
SMILES
B(C1=CC=C(C=C1)CN(C)CC2=CC=C(C=C2)Br)(O)O
InChI
InChI=1S/C15H17BBrNO2/c1-18(11-13-4-8-15(17)9-5-13)10-12-2-6-14(7-3-12)16(19)20/h2-9,19-20H,10-11H2,1H3
InChIKey
IAFUIRZCLNCTHZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.2
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
85.58
TPSA
43.7
LogP / Solubility
WLOGP
1.76
MLOGP
1.57
XLogP3
1.76
Consensus LogP
1.7
Log S (ESOL)
-3.13
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.57
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.89
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)
-3.51
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
1.5
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