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CAS 173996-14-0 5,6-DIFLUORO-2,3-DIHYDRO-1H-INDEN-1-OL molecular structure lightbox
CAS RN: 173996-14-0

5,6-DIFLUORO-2,3-DIHYDRO-1H-INDEN-1-OL

  • Product code: SSC-076356
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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 173996-14-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

173996-14-0 / 5,6-difluoro-2,3-dihydro-1H-inden-1-ol

Standard CAS: 173996-14-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
173996-14-0
Multi CAS
No
Molecular Formula
C9H8F2O
Molecular Weight
170.160000
Exact Mass
170.054321
SMILES
C1CC2=CC(=C(C=C2C1O)F)F
InChI
InChI=1S/C9H8F2O/c10-7-3-5-1-2-9(12)6(5)4-8(7)11/h3-4,9,12H,1-2H2
InChIKey
NDHXLHWCRGSOPA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
H-bond acceptors
1
H-bond donors
1
Molar refractivity
39.64
TPSA
20.23

LogP / Solubility

WLOGP
1.94
MLOGP
1.71
XLogP3
1.7
Consensus LogP
1.78
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.36
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.38
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)
-2.38

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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