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CAS 183448-41-1 1,2-BENZENEDICARBOXYLIC ACID, 3-FLUORO-, 1,2-DIMETHYL ESTER molecular structure lightbox
CAS RN: 183448-41-1

1,2-BENZENEDICARBOXYLIC ACID, 3-FLUORO-, 1,2-DIMETHYL ESTER

  • Product code: SSC-084851
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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 183448-41-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

183448-41-1 / dimethyl 3-fluorobenzene-1,2-dicarboxylate

Standard CAS: 183448-41-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
183448-41-1
Multi CAS
No
Molecular Formula
C10H9FO4
Molecular Weight
212.170000
Exact Mass
212.048487
SMILES
COC(=O)C1=C(C(=CC=C1)F)C(=O)OC
InChI
InChI=1S/C10H9FO4/c1-14-9(12)6-4-3-5-7(11)8(6)10(13)15-2/h3-5H,1-2H3
InChIKey
CHGPELMANYOUNH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
49.08
TPSA
52.6

LogP / Solubility

WLOGP
1.4
MLOGP
1.23
XLogP3
1.7
Consensus LogP
1.44
Log S (ESOL)
-2.2
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.31
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.44
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)
-3.02

Drug-likeness / Medicinal Chemistry

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

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