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CAS 1016499-98-1 2-(2-bromo-4-fluorophenyl)pyrrolidine molecular structure lightbox
CAS RN: 1016499-98-1

2-(2-bromo-4-fluorophenyl)pyrrolidine

  • Product code: SSC-002471
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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 1016499-98-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1016499-98-1 / 2-(2-bromo-4-fluorophenyl)pyrrolidine

2-(2-BROMO-4-FLUOROPHENYL)PYRROLIDINE | SCHEMBL1345763 | WLIMULATNBCXCQ-UHFFFAOYSA-N

Standard CAS: 1016499-98-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1016499-98-1
Multi CAS
No
Molecular Formula
C10H11BrFN
Molecular Weight
244.100000
Exact Mass
243.005890
SMILES
C1CC(NC1)C2=C(C=C(C=C2)F)Br
InChI
InChI=1S/C10H11BrFN/c11-9-6-7(12)3-4-8(9)10-2-1-5-13-10/h3-4,6,10,13H,1-2,5H2
InChIKey
WLIMULATNBCXCQ-UHFFFAOYSA-N
Synonyms
2-(2-BROMO-4-FLUOROPHENYL)PYRROLIDINE SCHEMBL1345763 WLIMULATNBCXCQ-UHFFFAOYSA-N MFCD09808522 AKOS000152938

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
54.08
TPSA
12.03

LogP / Solubility

WLOGP
3.01
MLOGP
2.66
XLogP3
2.6
Consensus LogP
2.76
Log S (ESOL)
-3.53
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.74
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.87
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)
-2.07

Drug-likeness / Medicinal Chemistry

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

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