CAS 10489-28-8 2,3-DIHYDRO-2,2-DIMETHYLINDEN-1-ONE molecular structure

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CAS RN: 10489-28-8

2,3-DIHYDRO-2,2-DIMETHYLINDEN-1-ONE

Product code: SSC-006609

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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: 1g
Available purity: ＞97%
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 10489-28-8
Pack Size	Recorded Purity	Available Qty	Ship From	Inquiry
1g	＞97%	0 Out of Stock	Shenzhen	Inquiry

10489-28-8 / 2,2-dimethyl-3H-inden-1-one

2,2-dimethyl-2,3-dihydro-1H-inden-1-one | RefChem:441272 | 978-340-2

Standard CAS: 10489-28-8 Multi CAS: No

Basic Information Computed Properties Safety & Transport

Basic Information

CAS

10489-28-8

Multi CAS

Molecular Formula

C11H12O

Molecular Weight

160.210000

Exact Mass

160.088815

SMILES

CC1(CC2=CC=CC=C2C1=O)C

InChI

InChI=1S/C11H12O/c1-11(2)7-8-5-3-4-6-9(8)10(11)12/h3-6H,7H2,1-2H3

InChIKey

AFVDWGITABCILM-UHFFFAOYSA-N

Synonyms

2,2-dimethyl-2,3-dihydro-1H-inden-1-one RefChem:441272 978-340-2 2,2-dimethyl-3H-inden-1-one Dimethylindanone

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.36

H-bond acceptors

Molar refractivity

48.26

TPSA

17.07

LogP / Solubility

WLOGP

2.45

MLOGP

2.15

XLogP3

2.6

Consensus LogP

2.4

Log S (ESOL)

-2.75

Class (ESOL)

Moderately soluble

Log S (Ali)

-2.64

Class (Ali)

Moderately soluble

Log S (SILICOS-IT)

-2.74

Class (SILICOS-IT)

Moderately 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)

-1.96

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Veber

Yes

Egan

Yes

Muegge

Bioavailability score

0.55

Leadlikeness

Synthetic Accessibility

1.5

Safety & Transport

Pictogram(s)

Irritant

Signal

Warning

GHS Hazard Statements

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501