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CAS 1494594-75-0 Bicyclo[4.1.0]heptane-3-carboxylic acid, 7,7-difluoro-, methyl ester molecular structure lightbox
CAS RN: 1494594-75-0

Bicyclo[4.1.0]heptane-3-carboxylic acid, 7,7-difluoro-, methyl ester

  • Product code: SSC-059487
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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 1494594-75-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1494594-75-0 / methyl 7,7-difluorobicyclo[4.1.0]heptane-3-carboxylate

Standard CAS: 1494594-75-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1494594-75-0
Multi CAS
No
Molecular Formula
C9H12F2O2
Molecular Weight
190.190000
Exact Mass
190.080536
SMILES
COC(=O)C1CCC2C(C1)C2(F)F
InChI
InChI=1S/C9H12F2O2/c1-13-8(12)5-2-3-6-7(4-5)9(6,10)11/h5-7H,2-4H2,1H3
InChIKey
STPFIHCMBZUFIM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.89
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
41.28
TPSA
26.3

LogP / Solubility

WLOGP
1.84
MLOGP
1.62
XLogP3
1.9
Consensus LogP
1.79
Log S (ESOL)
-2.11
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.45
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.54
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)
-2.57

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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