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CAS 101585-37-9 3-[(TOLUENE-4-SULFONYL)-P-TOLYL-AMINO]-PROPIONIC ACID molecular structure lightbox
CAS RN: 101585-37-9

3-[(TOLUENE-4-SULFONYL)-P-TOLYL-AMINO]-PROPIONIC ACID

  • Product code: SSC-002410
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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: 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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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 101585-37-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry

101585-37-9 / 3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanoic acid

3-[(Toluene-4-sulfonyl)-p-tolyl-amino]-propionic acid | 3-(4-Methyl-N-(p-tolyl)phenylsulfonamido)propanoic acid | beta-Alanine, N-(4-methylphenyl)-N-[(4-methylphenyl)sulfonyl]-

Standard CAS: 101585-37-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
101585-37-9
Multi CAS
No
Molecular Formula
C17H19NO4S
Molecular Weight
333.400000
Exact Mass
333.103479
SMILES
CC1=CC=C(C=C1)N(CCC(=O)O)S(=O)(=O)C2=CC=C(C=C2)C
InChI
InChI=1S/C17H19NO4S/c1-13-3-7-15(8-4-13)18(12-11-17(19)20)23(21,22)16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3,(H,19,20)
InChIKey
CTLWAQRJLXJDLC-UHFFFAOYSA-N
Synonyms
3-[(Toluene-4-sulfonyl)-p-tolyl-amino]-propionic acid 3-(4-Methyl-N-(p-tolyl)phenylsulfonamido)propanoic acid beta-Alanine, N-(4-methylphenyl)-N-[(4-methylphenyl)sulfonyl]- 3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanoic acid MFCD00553041

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
1
Molar refractivity
89.14
TPSA
74.68

LogP / Solubility

WLOGP
2.97
MLOGP
2.63
XLogP3
2.9
Consensus LogP
2.83
Log S (ESOL)
-3.77
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.44
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.02
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)
-2.64

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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