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CAS 1003043-01-3 (4-(4-ISOPROPYLPIPERAZIN-1-YL)PHENYL)BORONIC ACID molecular structure lightbox
CAS RN: 1003043-01-3

(4-(4-ISOPROPYLPIPERAZIN-1-YL)PHENYL)BORONIC ACID

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250724 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1003043-01-3
  • Purity/Analytical Methods: >99.0%
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1003043-01-3 / [4-(4-propan-2-ylpiperazin-1-yl)phenyl]boronic acid

(4-(4-Isopropylpiperazin-1-yl)phenyl)boronic acid | [4-(4-isopropylpiperazin-1-yl)phenyl]boronic acid | SCHEMBL578488

Standard CAS: 1003043-01-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1003043-01-3
Multi CAS
No
Molecular Formula
C13H21BN2O2
Molecular Weight
248.130000
Exact Mass
248.169608
SMILES
B(C1=CC=C(C=C1)N2CCN(CC2)C(C)C)(O)O
InChI
InChI=1S/C13H21BN2O2/c1-11(2)15-7-9-16(10-8-15)13-5-3-12(4-6-13)14(17)18/h3-6,11,17-18H,7-10H2,1-2H3
InChIKey
FEVVCYFDIXHZAT-UHFFFAOYSA-N
Synonyms
(4-(4-Isopropylpiperazin-1-yl)phenyl)boronic acid [4-(4-isopropylpiperazin-1-yl)phenyl]boronic acid SCHEMBL578488 FEVVCYFDIXHZAT-UHFFFAOYSA-N MFCD18379012

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
75.19
TPSA
46.94

LogP / Solubility

WLOGP
-0.1
MLOGP
-0.09
XLogP3
-0.1
Consensus LogP
-0.1
Log S (ESOL)
-1.36
Class (ESOL)
Soluble
Log S (Ali)
-1.52
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.55
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)
-4.31

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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