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CAS 1138220-77-5 methyl2-bromo-4-chloro-5-methoxybenzoate molecular structure lightbox
CAS RN: 1138220-77-5

methyl2-bromo-4-chloro-5-methoxybenzoate

  • Product code: SSC-013811
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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 1138220-77-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1138220-77-5 / methyl 2-bromo-4-chloro-5-methoxybenzoate

methyl 2-bromo-4-chloro-5-methoxybenzoate | Benzoic acid, 2-bromo-4-chloro-5-methoxy-, methyl ester | MFCD28677116

Standard CAS: 1138220-77-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1138220-77-5
Multi CAS
No
Molecular Formula
C9H8BrClO3
Molecular Weight
279.510000
Exact Mass
277.934530
SMILES
COC1=C(C=C(C(=C1)C(=O)OC)Br)Cl
InChI
InChI=1S/C9H8BrClO3/c1-13-8-3-5(9(12)14-2)6(10)4-7(8)11/h3-4H,1-2H3
InChIKey
FPNILIIYCYTKFH-UHFFFAOYSA-N
Synonyms
methyl 2-bromo-4-chloro-5-methoxybenzoate Benzoic acid, 2-bromo-4-chloro-5-methoxy-, methyl ester MFCD28677116 SCHEMBL15813877 FPNILIIYCYTKFH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
57.04
TPSA
35.53

LogP / Solubility

WLOGP
2.9
MLOGP
2.56
XLogP3
3.1
Consensus LogP
2.85
Log S (ESOL)
-3.58
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.94
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.12
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.37

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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