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CAS 1147871-74-6 1-(3-broMo-5-fluorophenyl)-2-Methylpropan-1-one molecular structure lightbox
CAS RN: 1147871-74-6

1-(3-broMo-5-fluorophenyl)-2-Methylpropan-1-one

  • Product code: SSC-014515
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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 1147871-74-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1147871-74-6 / 1-(3-bromo-5-fluorophenyl)-2-methylpropan-1-one

1-(3-bromo-5-fluorophenyl)-2-methylpropan-1-one | MFCD14584729 | SCHEMBL13050414

Standard CAS: 1147871-74-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1147871-74-6
Multi CAS
No
Molecular Formula
C10H10BrFO
Molecular Weight
245.090000
Exact Mass
243.989910
SMILES
CC(C)C(=O)C1=CC(=CC(=C1)Br)F
InChI
InChI=1S/C10H10BrFO/c1-6(2)10(13)7-3-8(11)5-9(12)4-7/h3-6H,1-2H3
InChIKey
PZCAGILAIOQFKZ-UHFFFAOYSA-N
Synonyms
1-(3-bromo-5-fluorophenyl)-2-methylpropan-1-one MFCD14584729 SCHEMBL13050414 TQP0041 XVB87174

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
53.27
TPSA
17.07

LogP / Solubility

WLOGP
3.43
MLOGP
3.02
XLogP3
3.4
Consensus LogP
3.28
Log S (ESOL)
-3.73
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.04
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.34
Class (SILICOS-IT)
Slightly 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)
-1.78

Drug-likeness / Medicinal Chemistry

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

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