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CAS 2098118-22-8 [3-(4-Bromophenyl)-2,2-difluorocyclopropyl]methanol molecular structure lightbox
CAS RN: 2098118-22-8

[3-(4-Bromophenyl)-2,2-difluorocyclopropyl]methanol

  • Product code: SSC-099708
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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: 0.25g
  • 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 2098118-22-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry

2098118-22-8 / [3-(4-bromophenyl)-2,2-difluorocyclopropyl]methanol

Standard CAS: 2098118-22-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2098118-22-8
Multi CAS
No
Molecular Formula
C10H9BrF2O
Molecular Weight
263.080000
Exact Mass
261.980480
SMILES
C1=CC(=CC=C1C2C(C2(F)F)CO)Br
InChI
InChI=1S/C10H9BrF2O/c11-7-3-1-6(2-4-7)9-8(5-14)10(9,12)13/h1-4,8-9,14H,5H2
InChIKey
VDHSLLLIRILCKQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
52.41
TPSA
20.23

LogP / Solubility

WLOGP
2.79
MLOGP
2.46
XLogP3
2.7
Consensus LogP
2.65
Log S (ESOL)
-3.41
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.73
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.93
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)
-2.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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