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CAS 17104-75-5 Benzoic acid, 4,4′,4”-nitrilotris-, 1,1′,1”-trimethyl ester molecular structure lightbox
CAS RN: 17104-75-5

Benzoic acid, 4,4′,4”-nitrilotris-, 1,1′,1”-trimethyl ester

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251209 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS17104-75-5
  • Purity/Analytical Methods: >99.0%
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17104-75-5 / methyl 4-(4-methoxycarbonyl-N-(4-methoxycarbonylphenyl)anilino)benzoate

Standard CAS: 17104-75-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17104-75-5
Multi CAS
No
Molecular Formula
C24H21NO6
Molecular Weight
419.400000
Exact Mass
419.136887
SMILES
COC(=O)C1=CC=C(C=C1)N(C2=CC=C(C=C2)C(=O)OC)C3=CC=C(C=C3)C(=O)OC
InChI
InChI=1S/C24H21NO6/c1-29-22(26)16-4-10-19(11-5-16)25(20-12-6-17(7-13-20)23(27)30-2)21-14-8-18(9-15-21)24(28)31-3/h4-15H,1-3H3
InChIKey
YSPJYGHSDRYWNZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
18
Fraction Csp3
0.12
Rotatable bonds
6
H-bond acceptors
7
Molar refractivity
115.14
TPSA
82.14

LogP / Solubility

WLOGP
4.52
MLOGP
4
XLogP3
5.3
Consensus LogP
4.61
Log S (ESOL)
-5.32
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.26
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.85
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.07

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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