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CAS 1272755-91-5 7-(5-BroMo-2-fluorophenyl)-5,8-diazaspiro[3.4]octan-6-one molecular structure lightbox
CAS RN: 1272755-91-5

7-(5-BroMo-2-fluorophenyl)-5,8-diazaspiro[3.4]octan-6-one

  • Product code: SSC-034776
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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: 5g
  • 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 1272755-91-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

1272755-91-5 / 6-(5-bromo-2-fluorophenyl)-5,8-diazaspiro[3.4]octan-7-one

Standard CAS: 1272755-91-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1272755-91-5
Multi CAS
No
Molecular Formula
C12H12BrFN2O
Molecular Weight
299.140000
Exact Mass
298.011700
SMILES
C1CC2(C1)NC(C(=O)N2)C3=C(C=CC(=C3)Br)F
InChI
InChI=1S/C12H12BrFN2O/c13-7-2-3-9(14)8(6-7)10-11(17)16-12(15-10)4-1-5-12/h2-3,6,10,15H,1,4-5H2,(H,16,17)
InChIKey
JNXKDZOOELBHEG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
64.7
TPSA
41.13

LogP / Solubility

WLOGP
2.23
MLOGP
1.97
XLogP3
2.2
Consensus LogP
2.13
Log S (ESOL)
-3.29
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.62
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.57
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.96

Drug-likeness / Medicinal Chemistry

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

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