[email protected]
CAS 1162753-18-5 (3-(Di-p-tolylamino)phenyl)boronic acid molecular structure lightbox
CAS RN: 1162753-18-5

(3-(Di-p-tolylamino)phenyl)boronic acid

Product Availability

Choose a grade to view its available package options.

3 package records0 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260222 1g Out of stock Inquiry
Batchno.20250419 250mg Out of stock Inquiry
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251022 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1162753-18-5
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

1162753-18-5 / [3-(4-methyl-N-(4-methylphenyl)anilino)phenyl]boronic acid

(3-(Di-p-tolylamino)phenyl)boronic acid | [3-(4-methyl-N-(4-methylphenyl)anilino)phenyl]boronic acid | SCHEMBL18019961

Standard CAS: 1162753-18-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1162753-18-5
Multi CAS
No
Molecular Formula
C20H20BNO2
Molecular Weight
317.200000
Exact Mass
317.158709
SMILES
B(C1=CC(=CC=C1)N(C2=CC=C(C=C2)C)C3=CC=C(C=C3)C)(O)O
InChI
InChI=1S/C20H20BNO2/c1-15-6-10-18(11-7-15)22(19-12-8-16(2)9-13-19)20-5-3-4-17(14-20)21(23)24/h3-14,23-24H,1-2H3
InChIKey
CISBNIQSSKGQSN-UHFFFAOYSA-N
Synonyms
(3-(Di-p-tolylamino)phenyl)boronic acid [3-(4-methyl-N-(4-methylphenyl)anilino)phenyl]boronic acid SCHEMBL18019961 MFCD32015712 AKOS037648553

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
18
Fraction Csp3
0.1
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
100.42
TPSA
43.7

LogP / Solubility

WLOGP
3.45
MLOGP
3.05
XLogP3
3.45
Consensus LogP
3.32
Log S (ESOL)
-4.27
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.65
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.07
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.2

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

Customers Also Viewed

Get In Touch

Contact Us