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CAS 1427397-15-6 QXIUUACWTNNJID-UHFFFAOYSA-N molecular structure lightbox
CAS RN: 1427397-15-6

QXIUUACWTNNJID-UHFFFAOYSA-N

  • Product code: SSC-053755
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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: ＞97%
  • 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 1427397-15-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

1427397-15-6 / methyl 2-(2-bromo-6-fluorophenyl)acetate

Standard CAS: 1427397-15-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1427397-15-6
Multi CAS
No
Molecular Formula
C9H8BrFO2
Molecular Weight
247.060000
Exact Mass
245.969170
SMILES
COC(=O)CC1=C(C=CC=C1Br)F
InChI
InChI=1S/C9H8BrFO2/c1-13-9(12)5-6-7(10)3-2-4-8(6)11/h2-4H,5H2,1H3
InChIKey
QXIUUACWTNNJID-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
49.82
TPSA
26.3

LogP / Solubility

WLOGP
2.3
MLOGP
2.03
XLogP3
2.5
Consensus LogP
2.28
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.42
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)
-2.59

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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