CAS 112193-83-6 1-Benzyl-1,4,7,10-tetraazacyclododecane molecular structure

lightbox

CAS RN: 112193-83-6

1-Benzyl-1,4,7,10-tetraazacyclododecane

Product Availability

Available package options are listed below.

1 package records0 with current stock

In stock only

Batch No.	Package	Availability	Lead Time	Inquiry
Batchno.20251020	250mg / 1g	Out of stock	5-7 business days	Inquiry

Product code: starshine_CAS112193-83-6
Purity/Analytical Methods: >99.0%

GET A QUOTE

112193-83-6 / 1-benzyl-1,4,7,10-tetrazacyclododecane

1-BENZYL-1,4,7,10-TETRAAZACYCLODODECANE | DTXSID90435403 | RefChem:227891

Standard CAS: 112193-83-6 Multi CAS: No

Basic Information Computed Properties Safety & Transport

Basic Information

CAS

112193-83-6

Multi CAS

Molecular Formula

C15H26N4

Molecular Weight

262.390000

Exact Mass

262.215747

SMILES

C1CNCCN(CCNCCN1)CC2=CC=CC=C2

InChI

InChI=1S/C15H26N4/c1-2-4-15(5-3-1)14-19-12-10-17-8-6-16-7-9-18-11-13-19/h1-5,16-18H,6-14H2

InChIKey

FURLCQRFFWBENR-UHFFFAOYSA-N

Synonyms

1-BENZYL-1,4,7,10-TETRAAZACYCLODODECANE DTXSID90435403 RefChem:227891 DTXCID90386229 1-benzyl-1,4,7,10-tetrazacyclododecane

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.6

Rotatable bonds

H-bond acceptors

H-bond donors

Molar refractivity

80.33

TPSA

39.33

LogP / Solubility

WLOGP

0.27

MLOGP

0.25

XLogP3

0.4

Consensus LogP

0.31

Log S (ESOL)

-1.74

Class (ESOL)

Soluble

Log S (Ali)

-1.91

Class (Ali)

Soluble

Log S (SILICOS-IT)

-1.83

Class (SILICOS-IT)

Soluble

ADME

GI absorption

High

BBB permeant

Yes

P-gp substrate

CYP1A2 inhibitor

CYP2C19 inhibitor

CYP2C9 inhibitor

CYP2D6 inhibitor

CYP3A4 inhibitor

Log Kp (skin permeation)

-4.13

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Veber

Yes

Egan

Yes

Muegge

Yes

Bioavailability score

0.55

Leadlikeness

Yes

Synthetic Accessibility

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