CAS 1243471-01-3 3-Cyclopropoxy-5-(trifluoromethyl)aniline molecular structure

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CAS RN: 1243471-01-3

3-Cyclopropoxy-5-(trifluoromethyl)aniline

Product code: SSC-028288

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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

Pack sizes on record: 0.1g, 1g, 0.25g
Available purity: ≥95%
Inventory rows with stock: 3
Bulk packaging: confirmed by inquiry

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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1243471-01-3
Pack Size	Recorded Purity	Available Qty	Ship From	Inquiry
0.1g	≥95%	2 In Stock	Shanghai	Inquiry
1g	≥95%	2 In Stock	Shanghai	Inquiry
0.25g	≥95%	1 In Stock	Beijing	Inquiry

1243471-01-3 / 3-cyclopropyloxy-5-(trifluoromethyl)aniline

Standard CAS: 1243471-01-3 Multi CAS: No

Basic Information Computed Properties Safety & Transport

Basic Information

CAS

1243471-01-3

Multi CAS

Molecular Formula

C10H10F3NO

Molecular Weight

217.190000

Exact Mass

217.071448

SMILES

C1CC1OC2=CC(=CC(=C2)N)C(F)(F)F

InChI

InChI=1S/C10H10F3NO/c11-10(12,13)6-3-7(14)5-9(4-6)15-8-1-2-8/h3-5,8H,1-2,14H2

InChIKey

XQQNTPUDLNYGEL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.4

Rotatable bonds

H-bond acceptors

H-bond donors

Molar refractivity

49.51

TPSA

35.25

LogP / Solubility

WLOGP

2.83

MLOGP

2.49

XLogP3

2.7

Consensus LogP

2.67

Log S (ESOL)

-3.13

Class (ESOL)

Poorly soluble

Log S (Ali)

-3.38

Class (Ali)

Poorly soluble

Log S (SILICOS-IT)

-3.66

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)

-2.04

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)

Corrosive Irritant

Signal

Danger

GHS Hazard Statements

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger 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+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501