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CAS 1022931-81-2 1-[(4-BroMo-3-fluorophenyl)carbonyl]pyrrolidine molecular structure lightbox
CAS RN: 1022931-81-2

1-[(4-BroMo-3-fluorophenyl)carbonyl]pyrrolidine

  • Product code: SSC-003563
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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 1022931-81-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

1022931-81-2 / (4-bromo-3-fluorophenyl)-pyrrolidin-1-ylmethanone

1-[(4-Bromo-3-fluorophenyl)carbonyl]pyrrolidine | (4-Bromo-3-fluorophenyl)(pyrrolidin-1-yl)methanone | MFCD16084861

Standard CAS: 1022931-81-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1022931-81-2
Multi CAS
No
Molecular Formula
C11H11BrFNO
Molecular Weight
272.110000
Exact Mass
271.000800
SMILES
C1CCN(C1)C(=O)C2=CC(=C(C=C2)Br)F
InChI
InChI=1S/C11H11BrFNO/c12-9-4-3-8(7-10(9)13)11(15)14-5-1-2-6-14/h3-4,7H,1-2,5-6H2
InChIKey
AUZRFYSGXUWWTL-UHFFFAOYSA-N
Synonyms
1-[(4-Bromo-3-fluorophenyl)carbonyl]pyrrolidine (4-Bromo-3-fluorophenyl)(pyrrolidin-1-yl)methanone MFCD16084861 (4-bromo-3-fluorophenyl)-pyrrolidin-1-ylmethanone Methanone, (4-bromo-3-fluorophenyl)-1-pyrrolidinyl-

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
59.24
TPSA
20.31

LogP / Solubility

WLOGP
2.82
MLOGP
2.49
XLogP3
2.7
Consensus LogP
2.67
Log S (ESOL)
-3.54
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.83
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.89
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)
-2.37

Drug-likeness / Medicinal Chemistry

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

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