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CAS 1313739-04-6 4,4-DifluoroadaMantan-1-carboxylic acid Methyl ester molecular structure lightbox
CAS RN: 1313739-04-6

4,4-DifluoroadaMantan-1-carboxylic acid Methyl ester

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260616 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: SSC-038198
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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 1313739-04-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1313739-04-6 / methyl 4,4-difluoroadamantane-1-carboxylate

Standard CAS: 1313739-04-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1313739-04-6
Multi CAS
No
Molecular Formula
C12H16F2O2
Molecular Weight
230.250000
Exact Mass
230.111836
SMILES
COC(=O)C12CC3CC(C1)C(C(C3)C2)(F)F
InChI
InChI=1S/C12H16F2O2/c1-16-10(15)11-4-7-2-8(5-11)12(13,14)9(3-7)6-11/h7-9H,2-6H2,1H3
InChIKey
IRSQDTPPCWEWKW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.92
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
52.95
TPSA
26.3

LogP / Solubility

WLOGP
2.62
MLOGP
2.31
XLogP3
2.5
Consensus LogP
2.48
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.34
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.45
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)
-2.26

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
7

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