[email protected]
CAS 1631143-54-8 Benzoic acid, 4,4′-[(2,3,5,6-tetramethylphenyl)borylene]bis[2,3,5,6-tetramethyl- Molecular Wei molecular structure lightbox
CAS RN: 1631143-54-8

Benzoic acid, 4,4′-[(2,3,5,6-tetramethylphenyl)borylene]bis[2,3,5,6-tetramethyl- Molecular Wei

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260420 50mg Out of stock 5-7 business days Inquiry
  • Product code: LINB887245
GET A QUOTE

1631143-54-8 / 4-[(4-carboxy-2,3,5,6-tetramethylphenyl)-(2,3,5,6-tetramethylphenyl)boranyl]-2,3,5,6-tetramethylbenzoic acid

Standard CAS: 1631143-54-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1631143-54-8
Multi CAS
No
Molecular Formula
C32H39BO4
Molecular Weight
498.500000
Exact Mass
498.294140
SMILES
B(C1=C(C(=CC(=C1C)C)C)C)(C2=C(C(=C(C(=C2C)C)C(=O)O)C)C)C3=C(C(=C(C(=C3C)C)C(=O)O)C)C
InChI
InChI=1S/C32H39BO4/c1-14-13-15(2)17(4)28(16(14)3)33(29-22(9)18(5)26(31(34)35)19(6)23(29)10)30-24(11)20(7)27(32(36)37)21(8)25(30)12/h13H,1-12H3,(H,34,35)(H,36,37)
InChIKey
MIJGQRPLPVYMSR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
18
Fraction Csp3
0.38
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
2
Molar refractivity
154.74
TPSA
74.6

LogP / Solubility

WLOGP
5.3
MLOGP
4.7
XLogP3
5.3
Consensus LogP
5.1
Log S (ESOL)
-6.3
Class (ESOL)
Insoluble
Log S (Ali)
-7.47
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.9
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

Customers Also Viewed

Get In Touch

Contact Us