[email protected]
CAS 1894988-80-7 4-methylbenzenesulfonic acid molecular structure lightbox
CAS RN: 1894988-80-7

4-methylbenzenesulfonic acid

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260427 100mg / 1g Out of stock 15 business days Inquiry
  • Product code: SSC-088618
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 1894988-80-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1894988-80-7 / tert-butyl 2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;4-methylbenzenesulfonic acid

Standard CAS: 1894988-80-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1894988-80-7
Multi CAS
No
Molecular Formula
C18H26N2O5S
Molecular Weight
382.500000
Exact Mass
382.156243
SMILES
CC1=CC=C(C=C1)S(=O)(=O)O.CC(C)(C)OC(=O)N1CC2=C(C1)CNC2
InChI
InChI=1S/C11H18N2O2.C7H8O3S/c1-11(2,3)15-10(14)13-6-8-4-12-5-9(8)7-13;1-6-2-4-7(5-3-6)11(8,9)10/h12H,4-7H2,1-3H3;2-5H,1H3,(H,8,9,10)
InChIKey
VDXXLIZGESAQNY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
2
Molar refractivity
98.7
TPSA
95.94

LogP / Solubility

WLOGP
2.38
MLOGP
2.12
XLogP3
2.38
Consensus LogP
2.29
Log S (ESOL)
-3.81
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.41
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.24
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.36

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

Customers Also Viewed

Get In Touch

Contact Us