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CAS 1191096-28-2 Methyl 3-(3,3-difluorocyc… molecular structure lightbox
CAS RN: 1191096-28-2

Methyl 3-(3,3-difluorocyc…

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260402 50mg Out of stock 8-10 business days Inquiry
  • Product code: SSC-019600
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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: ≥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 1191096-28-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1191096-28-2 / methyl 3-(3,3-difluorocyclobutyl)-3-oxopropanoate

METHYL 3-(3,3-DIFLUOROCYCLOBUTYL)-3-OXOPROPANOATE | RefChem:814806 | 830-115-9

Standard CAS: 1191096-28-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1191096-28-2
Multi CAS
No
Molecular Formula
C8H10F2O3
Molecular Weight
192.160000
Exact Mass
192.059801
SMILES
COC(=O)CC(=O)C1CC(C1)(F)F
InChI
InChI=1S/C8H10F2O3/c1-13-7(12)2-6(11)5-3-8(9,10)4-5/h5H,2-4H2,1H3
InChIKey
DKSDUHFMMFAWKE-UHFFFAOYSA-N
Synonyms
METHYL 3-(3,3-DIFLUOROCYCLOBUTYL)-3-OXOPROPANOATE RefChem:814806 830-115-9 MFCD17015923 Cyclobutanepropanoic acid, 3,3-difluoro-beta-oxo-, methyl ester

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.75
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
39.31
TPSA
43.37

LogP / Solubility

WLOGP
1.16
MLOGP
1.02
XLogP3
1.1
Consensus LogP
1.09
Log S (ESOL)
-1.57
Class (ESOL)
Soluble
Log S (Ali)
-1.98
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.24
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.07

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H227 (100%): Combustible liquid [Warning Flammable liquids] 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] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P210, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P405, and P501

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