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CAS 1203796-99-9 3-(3,5-Difluorophenyl)azetidine molecular structure lightbox
CAS RN: 1203796-99-9

3-(3,5-Difluorophenyl)azetidine

  • Product code: SSC-021336
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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 1203796-99-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1203796-99-9 / 3-(3,5-difluorophenyl)azetidine

3-(3,5-Difluorophenyl)azetidine | MFCD29056538 | DTXSID20747627

Standard CAS: 1203796-99-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1203796-99-9
Multi CAS
No
Molecular Formula
C9H9F2N
Molecular Weight
169.170000
Exact Mass
169.070306
SMILES
C1C(CN1)C2=CC(=CC(=C2)F)F
InChI
InChI=1S/C9H9F2N/c10-8-1-6(2-9(11)3-8)7-4-12-5-7/h1-3,7,12H,4-5H2
InChIKey
FNIOEHWSYCXSMF-UHFFFAOYSA-N
Synonyms
3-(3,5-Difluorophenyl)azetidine MFCD29056538 DTXSID20747627 AKOS023546962 SB50837

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
41.97
TPSA
12.03

LogP / Solubility

WLOGP
1.65
MLOGP
1.45
XLogP3
1.5
Consensus LogP
1.53
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.14
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.25
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)
-2.58

Drug-likeness / Medicinal Chemistry

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

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