[email protected]
CAS 1034975-40-0 4-(4-methylpiperazin-1-yl)-2-[(tetrahydropyran-4-yl)amino]benzoic acid tert-butyl ester molecular structure lightbox
CAS RN: 1034975-40-0

4-(4-methylpiperazin-1-yl)-2-[(tetrahydropyran-4-yl)amino]benzoic acid tert-butyl ester

  • Product code: SSC-005056
GET A QUOTE
Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1034975-40-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1034975-40-0 / tert-butyl 4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzoate

tert-Butyl 4-(4-Methyl-1-piperazinyl)-2-[(4-tetrahydropyranyl)amino]benzoate | MFCD28129080 | tert-Butyl 4-(4-methylpiperazin-1-yl)-2-((tetrahydro-2H-pyran-4-yl)amino)benzoate

Standard CAS: 1034975-40-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1034975-40-0
Multi CAS
No
Molecular Formula
C21H33N3O3
Molecular Weight
375.500000
Exact Mass
375.252192
SMILES
CC(C)(C)OC(=O)C1=C(C=C(C=C1)N2CCN(CC2)C)NC3CCOCC3
InChI
InChI=1S/C21H33N3O3/c1-21(2,3)27-20(25)18-6-5-17(24-11-9-23(4)10-12-24)15-19(18)22-16-7-13-26-14-8-16/h5-6,15-16,22H,7-14H2,1-4H3
InChIKey
ZOSCZHCLHAHQEM-UHFFFAOYSA-N
Synonyms
tert-Butyl 4-(4-Methyl-1-piperazinyl)-2-[(4-tetrahydropyranyl)amino]benzoate MFCD28129080 tert-Butyl 4-(4-methylpiperazin-1-yl)-2-((tetrahydro-2H-pyran-4-yl)amino)benzoate 4-(4-methyl-piperazin-1-yl)-2-(tetrahydro-pyran-4-ylamino)-benzoic acid tert-butyl ester tert-butyl 4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzoate

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
1
Molar refractivity
108.78
TPSA
54.04

LogP / Solubility

WLOGP
2.98
MLOGP
2.65
XLogP3
3.6
Consensus LogP
3.08
Log S (ESOL)
-3.95
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.79
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.06
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.89

Drug-likeness / Medicinal Chemistry

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

Customers Also Viewed

Get In Touch

Contact Us