CAS 10555-42-7 3-(bromomethyl)cyclobutanecarboxylic acid molecular structure

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CAS RN: 10555-42-7

3-(bromomethyl)cyclobutanecarboxylic acid

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1 package records0 with current stock1 grade group

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Batch No.	Package	Availability	Lead Time	Inquiry
Batchno.20260128	100mg / 250mg / 500mg	Out of stock	1 business days	Inquiry

Product code: SSC-007271

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Historical Factory Record

Historical Supply Reference

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Pack sizes on record: 1g
Available purity: ≥95%
Inventory rows with stock: 0
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Recorded sizes, purity and stock details for CAS 10555-42-7
Pack Size	Recorded Purity	Available Qty	Ship From	Inquiry
1g	≥95%	0 Out of Stock	Shanghai	Inquiry

10555-42-7 / 3-(bromomethyl)cyclobutane-1-carboxylic acid

3-(Bromomethyl)cyclobutanecarboxylic acid | 3-(bromomethyl)cyclobutane-1-carboxylic acid | MFCD16657509

Standard CAS: 10555-42-7 Multi CAS: No

Basic Information Computed Properties Safety & Transport

Basic Information

CAS

10555-42-7

Multi CAS

Molecular Formula

C6H9BrO2

Molecular Weight

193.040000

Exact Mass

191.978590

SMILES

C1C(CC1C(=O)O)CBr

InChI

InChI=1S/C6H9BrO2/c7-3-4-1-5(2-4)6(8)9/h4-5H,1-3H2,(H,8,9)

InChIKey

RKXSTQZHSQTEJW-UHFFFAOYSA-N

Synonyms

3-(Bromomethyl)cyclobutanecarboxylic acid 3-(bromomethyl)cyclobutane-1-carboxylic acid MFCD16657509 DTXSID60693396 AKOS015998716

Computed Properties

Structural Parameters

Heavy atom count

Fraction Csp3

0.83

Rotatable bonds

H-bond acceptors

H-bond donors

Molar refractivity

37.64

TPSA

37.3

LogP / Solubility

WLOGP

1.49

MLOGP

1.31

XLogP3

1.3

Consensus LogP

1.37

Log S (ESOL)

-1.84

Class (ESOL)

Soluble

Log S (Ali)

-2.22

Class (Ali)

Moderately soluble

Log S (SILICOS-IT)

-2.39

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)

-2.84

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Veber

Yes

Egan

Yes

Muegge

Bioavailability score

0.55

Brenk alerts

Leadlikeness

Synthetic Accessibility

1.5

Safety & Transport

Pictogram(s)

Corrosive Irritant

Signal

Danger

GHS Hazard Statements

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statement Codes

P260, P261, P264, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P363, P403+P233, P405, and P501