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CAS 1160574-80-0 Methyl 3-bromo-5-chloro-4-iodobenzoate molecular structure lightbox
CAS RN: 1160574-80-0

Methyl 3-bromo-5-chloro-4-iodobenzoate

  • Product code: SSC-016176
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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 1160574-80-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1160574-80-0 / methyl 3-bromo-5-chloro-4-iodobenzoate

Methyl 3-Bromo-5-chloro-4-iodobenzoate | MFCD11846094 | methyl 3-bromo-5-chloro-4-iodo-benzoate

Standard CAS: 1160574-80-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1160574-80-0
Multi CAS
No
Molecular Formula
C8H5BrClIO2
Molecular Weight
375.380000
Exact Mass
373.820620
SMILES
COC(=O)C1=CC(=C(C(=C1)Br)I)Cl
InChI
InChI=1S/C8H5BrClIO2/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3H,1H3
InChIKey
APSNCTJNWJPDAS-UHFFFAOYSA-N
Synonyms
Methyl 3-Bromo-5-chloro-4-iodobenzoate MFCD11846094 methyl 3-bromo-5-chloro-4-iodo-benzoate AKOS017560808 Methyl3-Bromo-5-chloro-4-iodobenzoate

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
63.21
TPSA
26.3

LogP / Solubility

WLOGP
3.49
MLOGP
3.1
XLogP3
3.7
Consensus LogP
3.43
Log S (ESOL)
-4.64
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.16
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.12
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.53

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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