CAS 10252-66-1 4-[(ISOPROPYLAMINO)SULFONYL]BENZOIC ACID molecular structure

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CAS RN: 10252-66-1

4-[(ISOPROPYLAMINO)SULFONYL]BENZOIC ACID

Product code: SSC-003767

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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: 5g
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 10252-66-1
Pack Size	Recorded Purity	Available Qty	Ship From	Inquiry
5g	≥95%	0 Out of Stock	Shenzhen	Inquiry

10252-66-1 / 4-(propan-2-ylsulfamoyl)benzoic acid

4-[(propan-2-yl)sulfamoyl]benzoic acid | 4-((Propan-2-yl)sulfamoyl)benzoic acid | RefChem:509906

Standard CAS: 10252-66-1 Multi CAS: Yes

Basic Information Computed Properties Safety & Transport

Basic Information

CAS

10252-66-1

Multi CAS

Yes

Molecular Formula

C10H13NO4S

Molecular Weight

243.280000

Exact Mass

243.056529

SMILES

CC(C)NS(=O)(=O)C1=CC=C(C=C1)C(=O)O

InChI

InChI=1S/C10H13NO4S/c1-7(2)11-16(14,15)9-5-3-8(4-6-9)10(12)13/h3-7,11H,1-2H3,(H,12,13)

InChIKey

PBAHLISBEZVUFP-UHFFFAOYSA-N

Synonyms

4-[(propan-2-yl)sulfamoyl]benzoic acid 4-((Propan-2-yl)sulfamoyl)benzoic acid RefChem:509906 878-481-9 4-[(Isopropylamino)sulfonyl]benzoic acid

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.3

Rotatable bonds

H-bond acceptors

H-bond donors

Molar refractivity

58.86

TPSA

83.47

LogP / Solubility

WLOGP

1.07

MLOGP

0.95

XLogP3

1.2

Consensus LogP

1.07

Log S (ESOL)

-2.04

Class (ESOL)

Moderately soluble

Log S (Ali)

-2.33

Class (Ali)

Moderately soluble

Log S (SILICOS-IT)

-2.61

Class (SILICOS-IT)

Moderately soluble

ADME

GI absorption

High

BBB permeant

P-gp substrate

CYP1A2 inhibitor

CYP2C19 inhibitor

CYP2C9 inhibitor

CYP2D6 inhibitor

CYP3A4 inhibitor

Log Kp (skin permeation)

-3.44

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Veber

Yes

Egan

Yes

Muegge

Yes

Bioavailability score

0.55

Leadlikeness

Synthetic Accessibility

1.5

Safety & Transport

Pictogram(s)

Irritant

Signal

Warning

GHS Hazard Statements

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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501