CAS 1156-19-0 TOLAZAMIDE molecular structure

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CAS RN: 1156-19-0

TOLAZAMIDE

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Product code: starshine_CAS1156-19-0
Purity/Analytical Methods: >99.0%

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1156-19-0 / 1-(azepan-1-yl)-3-(4-methylphenyl)sulfonylurea

tolazamide | Tolinase | Norglycin

Standard CAS: 1156-19-0 Multi CAS: Yes

Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS

1156-19-0

Multi CAS

Yes

Molecular Formula

C14H21N3O3S

Molecular Weight

311.400000

Exact Mass

311.130363

SMILES

CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN2CCCCCC2

InChI

InChI=1S/C14H21N3O3S/c1-12-6-8-13(9-7-12)21(19,20)16-14(18)15-17-10-4-2-3-5-11-17/h6-9H,2-5,10-11H2,1H3,(H2,15,16,18)

InChIKey

OUDSBRTVNLOZBN-UHFFFAOYSA-N

Synonyms

tolazamide Tolinase Norglycin Tolanase Tolazolamide

Physical Properties

Melting Point

322 to 336 °F (with decomposition) (NTP, 1992) 170-173 °C 170 - 173 °C

Physical Description

Tolazamide appears as white to off-white crystalline powder. Odorless or with a slight odor. (NTP, 1992) Solid

Appearance

Crystals WHITE TO OFF-WHITE, CRYSTALLINE POWDER

State

Solid

Storage Conditions

STORAGE PRECAUTIONS: You should keep this material in a tightly-closed container under an inert atmosphere, and store it at refrigerated temperatures. (NTP, 1992)

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.5

Rotatable bonds

H-bond acceptors

H-bond donors

Molar refractivity

80.07

TPSA

78.51

LogP / Solubility

WLOGP

1.77

MLOGP

1.57

XLogP3

1.5

Consensus LogP

1.61

Log S (ESOL)

-2.9

Class (ESOL)

Moderately soluble

Log S (Ali)

-3.39

Class (Ali)

Poorly soluble

Log S (SILICOS-IT)

-3.52

Class (SILICOS-IT)

Poorly soluble

ADME

GI absorption

High

BBB permeant

Yes

P-gp substrate

CYP1A2 inhibitor

CYP2C19 inhibitor

CYP2C9 inhibitor

CYP2D6 inhibitor

Yes

CYP3A4 inhibitor

Log Kp (skin permeation)

-3.36

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)

Health Hazard

Signal

Danger

GHS Hazard Statements

H370 (50%): Causes damage to organs [Danger Specific target organ toxicity, single exposure]

Precautionary Statement Codes

P260, P264, P270, P308+P316, P321, P405, and P501

TOLAZAMIDE

Product Availability

1156-19-0 / 1-(azepan-1-yl)-3-(4-methylphenyl)sulfonylurea

Basic Information

Physical Properties

Computed Properties

Structural Parameters

LogP / Solubility

ADME

Drug-likeness / Medicinal Chemistry

Safety & Transport

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