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CAS 114420-06-3 PENTONIC ACID, 2-DEOXY-2,2-DIFLUORO-4,5-O-(1-METHYLETHYLIDENE)-, ETHYL ESTER molecular structure lightbox
CAS RN: 114420-06-3

PENTONIC ACID, 2-DEOXY-2,2-DIFLUORO-4,5-O-(1-METHYLETHYLIDENE)-, ETHYL ESTER

  • Product code: SSC-014217
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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 114420-06-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

114420-06-3 / ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxypropanoate

ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxypropanoate | RefChem:594620 | 821-786-9

Standard CAS: 114420-06-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
114420-06-3
Multi CAS
No
Molecular Formula
C10H16F2O5
Molecular Weight
254.230000
Exact Mass
254.096580
SMILES
CCOC(=O)C(C(C1COC(O1)(C)C)O)(F)F
InChI
InChI=1S/C10H16F2O5/c1-4-15-8(14)10(11,12)7(13)6-5-16-9(2,3)17-6/h6-7,13H,4-5H2,1-3H3
InChIKey
OUFRYOWGFSOSEY-UHFFFAOYSA-N
Synonyms
ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxypropanoate RefChem:594620 821-786-9 Ethyl (3R,S)-2,2-difluoro-3-hydroxy-3-(2,2-dimethyldioxolan-4-yl)propionate PENTONIC ACID, 2-DEOXY-2,2-DIFLUORO-4,5-O-(1-METHYLETHYLIDENE)-, ETHYL ESTER

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.9
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
52.49
TPSA
64.99

LogP / Solubility

WLOGP
0.7
MLOGP
0.62
XLogP3
0.8
Consensus LogP
0.71
Log S (ESOL)
-1.59
Class (ESOL)
Soluble
Log S (Ali)
-2.15
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.37
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)
-3.78

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] 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
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, P403+P233, P405, and P501

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