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CAS 1007862-01-2 (E)-Methyl 3-(2,5-Difluorophenyl)Acrylate molecular structure lightbox
CAS RN: 1007862-01-2

(E)-Methyl 3-(2,5-Difluorophenyl)Acrylate

  • Product code: SSC-001500
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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 1007862-01-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1007862-01-2 / methyl (E)-3-(2,5-difluorophenyl)prop-2-enoate

(E)-methyl 3-(2,5-difluorophenyl)acrylate | MFCD22124791 | methyl (E)-3-(2,5-difluorophenyl)prop-2-enoate

Standard CAS: 1007862-01-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1007862-01-2
Multi CAS
Yes
Molecular Formula
C10H8F2O2
Molecular Weight
198.170000
Exact Mass
198.049236
SMILES
COC(=O)/C=C/C1=C(C=CC(=C1)F)F
InChI
InChI=1S/C10H8F2O2/c1-14-10(13)5-2-7-6-8(11)3-4-9(7)12/h2-6H,1H3/b5-2+
InChIKey
UWDJYEPPOANSLI-GORDUTHDSA-N
Synonyms
(E)-methyl 3-(2,5-difluorophenyl)acrylate MFCD22124791 methyl (E)-3-(2,5-difluorophenyl)prop-2-enoate METHYL (2E)-3-(2,5-DIFLUOROPHENYL)PROP-2-ENOATE Methyl (E)-3-(2,5-difluorophenyl)acrylate

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
47.41
TPSA
26.3

LogP / Solubility

WLOGP
2.15
MLOGP
1.89
XLogP3
2.4
Consensus LogP
2.15
Log S (ESOL)
-2.61
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.74
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.97
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)
-2.4

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

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