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CAS 27007-53-0 Methyl 2-Bromo-5-chlorobenzoate molecular structure lightbox
CAS RN: 27007-53-0

Methyl 2-Bromo-5-chlorobenzoate

  • Product code: SSC-125574
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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: 25g, 100g
  • 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 27007-53-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥97% 0 Out of Stock Shanghai Inquiry
100g ≥97% 0 Out of Stock Shanghai Inquiry

27007-53-0 / methyl 2-bromo-5-chlorobenzoate

Standard CAS: 27007-53-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
27007-53-0
Multi CAS
No
Molecular Formula
C8H6BrClO2
Molecular Weight
249.490000
Exact Mass
247.923970
SMILES
COC(=O)C1=C(C=CC(=C1)Cl)Br
InChI
InChI=1S/C8H6BrClO2/c1-12-8(11)6-4-5(10)2-3-7(6)9/h2-4H,1H3
InChIKey
BIECSXCXIXHDBC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
50.49
TPSA
26.3

LogP / Solubility

WLOGP
2.89
MLOGP
2.55
XLogP3
4.1
Consensus LogP
3.18
Log S (ESOL)
-3.51
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.69
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.8
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)
-2.19

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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