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CAS 1092460-66-6 3-[3-(Difluoromethoxy)phenyl]propionicacid molecular structure lightbox
CAS RN: 1092460-66-6

3-[3-(Difluoromethoxy)phenyl]propionicacid

  • Product code: SSC-010450
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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 1092460-66-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1092460-66-6 / 3-[3-(difluoromethoxy)phenyl]propanoic acid

3-[3-(DIFLUOROMETHOXY)PHENYL]PROPIONIC ACID | 3-[3-(difluoromethoxy)phenyl]propanoic acid | 3-(3-(Difluoromethoxy)phenyl)propanoic acid

Standard CAS: 1092460-66-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1092460-66-6
Multi CAS
No
Molecular Formula
C10H10F2O3
Molecular Weight
216.180000
Exact Mass
216.059801
SMILES
C1=CC(=CC(=C1)OC(F)F)CCC(=O)O
InChI
InChI=1S/C10H10F2O3/c11-10(12)15-8-3-1-2-7(6-8)4-5-9(13)14/h1-3,6,10H,4-5H2,(H,13,14)
InChIKey
GWTSEGFRVOHJSG-UHFFFAOYSA-N
Synonyms
3-[3-(DIFLUOROMETHOXY)PHENYL]PROPIONIC ACID 3-[3-(difluoromethoxy)phenyl]propanoic acid 3-(3-(Difluoromethoxy)phenyl)propanoic acid MFCD11519314 3-(3-difluoromethoxy-phenyl)-propionic acid

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
49.03
TPSA
46.53

LogP / Solubility

WLOGP
2.31
MLOGP
2.03
XLogP3
2.6
Consensus LogP
2.31
Log S (ESOL)
-2.6
Class (ESOL)
Moderately soluble
Log S (Ali)
-3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.58
Class (SILICOS-IT)
Poorly 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)
-2.4

Drug-likeness / Medicinal Chemistry

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

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

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