CAS 1797881-48-1 Bendamustine Impurity 8 molecular structure

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CAS RN: 1797881-48-1

Bendamustine Impurity 8

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Product code: starshine_CAS1797881-48-1
Purity/Analytical Methods: >99.0%

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1797881-48-1 / 4-[5-(2-chloroethylamino)-1-methylbenzimidazol-2-yl]butanoic acid;hydrochloride

Standard CAS: 1797881-48-1 Multi CAS: No

Basic Information Computed Properties Safety & Transport

Basic Information

CAS

1797881-48-1

Multi CAS

Molecular Formula

C14H19Cl2N3O2

Molecular Weight

332.200000

Exact Mass

331.085432

SMILES

CN1C2=C(C=C(C=C2)NCCCl)N=C1CCCC(=O)O.Cl

InChI

InChI=1S/C14H18ClN3O2.ClH/c1-18-12-6-5-10(16-8-7-15)9-11(12)17-13(18)3-2-4-14(19)20;/h5-6,9,16H,2-4,7-8H2,1H3,(H,19,20);1H

InChIKey

OPSTYBKPQZPYBQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.43

Rotatable bonds

H-bond acceptors

H-bond donors

Molar refractivity

87.75

TPSA

67.15

LogP / Solubility

WLOGP

3.05

MLOGP

2.7

XLogP3

3.05

Consensus LogP

2.93

Log S (ESOL)

-3.68

Class (ESOL)

Poorly soluble

Log S (Ali)

-4.49

Class (Ali)

Slightly soluble

Log S (SILICOS-IT)

-5.19

Class (SILICOS-IT)

Slightly soluble

ADME

GI absorption

High

BBB permeant

Yes

P-gp substrate

CYP1A2 inhibitor

Yes

CYP2C19 inhibitor

Yes

CYP2C9 inhibitor

Yes

CYP2D6 inhibitor

Yes

CYP3A4 inhibitor

Log Kp (skin permeation)

-2.58

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Yes

Veber

Yes

Egan

Yes

Muegge

Yes

Bioavailability score

0.55

Brenk alerts

Leadlikeness

Yes

Synthetic Accessibility

2.5

Safety & Transport

Pictogram(s)

Acute Toxic Health Hazard

Signal

Danger

GHS Hazard Statements

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H341 (100%): Suspected of causing genetic defects [Warning Germ cell mutagenicity] H351 (100%): Suspected of causing cancer [Warning Carcinogenicity] H360FD (100%): May damage fertility; May damage the unborn child [Danger Reproductive toxicity]

Precautionary Statement Codes

P203, P264, P270, P280, P301+P316, P318, P321, P330, P405, and P501