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CAS 1160574-77-5 Methyl 3-broMo-4,5-dichlorobenzoate molecular structure lightbox
CAS RN: 1160574-77-5

Methyl 3-broMo-4,5-dichlorobenzoate

  • Product code: SSC-016175
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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 1160574-77-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1160574-77-5 / methyl 3-bromo-4,5-dichlorobenzoate

Methyl 3-Bromo-4,5-dichlorobenzoate | MFCD11846093 | Benzoic acid, 3-bromo-4,5-dichloro-, methyl ester

Standard CAS: 1160574-77-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1160574-77-5
Multi CAS
No
Molecular Formula
C8H5BrCl2O2
Molecular Weight
283.930000
Exact Mass
281.885000
SMILES
COC(=O)C1=CC(=C(C(=C1)Br)Cl)Cl
InChI
InChI=1S/C8H5BrCl2O2/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3H,1H3
InChIKey
ANUDICAWMRTDOZ-UHFFFAOYSA-N
Synonyms
Methyl 3-Bromo-4,5-dichlorobenzoate MFCD11846093 Benzoic acid, 3-bromo-4,5-dichloro-, methyl ester Methyl3-bromo-4,5-dichlorobenzoate SCHEMBL15796792

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
55.5
TPSA
26.3

LogP / Solubility

WLOGP
3.54
MLOGP
3.13
XLogP3
3.7
Consensus LogP
3.46
Log S (ESOL)
-4.11
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.45
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.57
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)
-1.94

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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