CAS 111758-82-8 7-METHOXY-1,2,3,4-TETRAHYDRO-NAPHTHALEN-1-YLAMINE HYDROCHLORIDE molecular structure

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CAS RN: 111758-82-8

7-METHOXY-1,2,3,4-TETRAHYDRO-NAPHTHALEN-1-YLAMINE HYDROCHLORIDE

Product code: SSC-012293

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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: 0.05g, 0.1g, 0.25g, 1g
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 111758-82-8
Pack Size	Recorded Purity	Available Qty	Ship From	Inquiry
0.05g	≥95%	0 Out of Stock	Shenzhen	Inquiry
0.1g	≥95%	0 Out of Stock	Shenzhen	Inquiry
0.25g	≥95%	0 Out of Stock	Beijing	Inquiry
1g	≥95%	0 Out of Stock	Shanghai	Inquiry

111758-82-8 / 7-methoxy-1,2,3,4-tetrahydronaphthalen-1-amine;hydrochloride

7-Methoxy-1,2,3,4-tetrahydronaphthalen-1-amine hydrochloride | RefChem:546635 | 835-695-7

Standard CAS: 111758-82-8 Multi CAS: No

Basic Information Computed Properties Safety & Transport

Basic Information

CAS

111758-82-8

Multi CAS

Molecular Formula

C11H16ClNO

Molecular Weight

213.700000

Exact Mass

213.092042

SMILES

COC1=CC2=C(CCCC2N)C=C1.Cl

InChI

InChI=1S/C11H15NO.ClH/c1-13-9-6-5-8-3-2-4-11(12)10(8)7-9;/h5-7,11H,2-4,12H2,1H3;1H

InChIKey

XEVOHMWMOYSWMZ-UHFFFAOYSA-N

Synonyms

7-Methoxy-1,2,3,4-tetrahydronaphthalen-1-amine hydrochloride RefChem:546635 835-695-7 MFCD08544187 7-Methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylamine hydrochloride

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.45

Rotatable bonds

H-bond acceptors

H-bond donors

Molar refractivity

60.11

TPSA

35.25

LogP / Solubility

WLOGP

2.45

MLOGP

2.16

XLogP3

2.45

Consensus LogP

2.35

Log S (ESOL)

-2.96

Class (ESOL)

Moderately soluble

Log S (Ali)

-3.08

Class (Ali)

Poorly soluble

Log S (SILICOS-IT)

-3.21

Class (SILICOS-IT)

Poorly 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)

-2.28

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Veber

Yes

Egan

Yes

Muegge

Yes

Bioavailability score

0.55

Leadlikeness

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