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CAS 110545-67-0 METHYL 4-BROMO-3-METHOXYTHIOPHENE-2-CARBOXYLATE molecular structure lightbox
CAS RN: 110545-67-0

METHYL 4-BROMO-3-METHOXYTHIOPHENE-2-CARBOXYLATE

  • Product code: SSC-011584
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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 110545-67-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

110545-67-0 / methyl 4-bromo-3-methoxythiophene-2-carboxylate

methyl 4-bromo-3-methoxythiophene-2-carboxylate | DTXSID90371630 | RefChem:355623

Standard CAS: 110545-67-0 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
110545-67-0
Multi CAS
Yes
Molecular Formula
C7H7BrO3S
Molecular Weight
251.100000
Exact Mass
249.929930
SMILES
COC1=C(SC=C1Br)C(=O)OC
InChI
InChI=1S/C7H7BrO3S/c1-10-5-4(8)3-12-6(5)7(9)11-2/h3H,1-2H3
InChIKey
AAUKODCGPDBXCN-UHFFFAOYSA-N
Synonyms
methyl 4-bromo-3-methoxythiophene-2-carboxylate DTXSID90371630 RefChem:355623 DTXCID10322664 639-371-4

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.29
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
49.91
TPSA
35.53

LogP / Solubility

WLOGP
2.31
MLOGP
2.04
XLogP3
2.5
Consensus LogP
2.28
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.28
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.45
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)
-2.61

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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