CAS 12261-29-9 Ferrocene, (aminomethyl)-, hydrochloride (1:1) molecular structure

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CAS RN: 12261-29-9

Ferrocene, (aminomethyl)-, hydrochloride (1:1)

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4 package records2 with current stock1 grade group

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Batch No.	Package	Availability	Warehouse	Inquiry
Batchno.20251128	100mg	In stock	Shanghai, Shenzhen	Inquiry
Batchno.20251001	1g	Out of stock		Inquiry
Batchno.20250419	250mg	In stock	Shanghai, Shenzhen, Chengdu	Inquiry
Batchno.20260412	5g	Out of stock		Inquiry

Product code: starshine_CAS12261-29-9
Purity/Analytical Methods: >99.0%

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12261-29-9 / cyclopentane;cyclopentylmethanamine;iron;hydrochloride

Standard CAS: 12261-29-9 Multi CAS: No

Basic Information Computed Properties Safety & Transport

Basic Information

CAS

12261-29-9

Multi CAS

Molecular Formula

C11H24ClFeN

Molecular Weight

261.610000

Exact Mass

261.094663

SMILES

C1CCCC1.C1CCC(C1)CN.Cl.[Fe]

InChI

InChI=1S/C6H13N.C5H10.ClH.Fe/c7-5-6-3-1-2-4-6;1-2-4-5-3-1;;/h6H,1-5,7H2;1-5H2;1H;

InChIKey

CIOJWQZLSGXGDS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count

Fraction Csp3

Rotatable bonds

H-bond acceptors

H-bond donors

Molar refractivity

61.35

TPSA

26.02

LogP / Solubility

WLOGP

3.51

MLOGP

3.09

XLogP3

3.51

Consensus LogP

3.37

Log S (ESOL)

-3.6

Class (ESOL)

Poorly soluble

Log S (Ali)

-4.24

Class (Ali)

Slightly soluble

Log S (SILICOS-IT)

-4.39

Class (SILICOS-IT)

Slightly 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)

-1.83

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Veber

Yes

Egan

Yes

Muegge

Yes

Bioavailability score

0.55

Brenk alerts

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