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CAS 17100-63-9 METHYL 4-BROMO-3-METHOXYBENZOATE molecular structure lightbox
CAS RN: 17100-63-9

METHYL 4-BROMO-3-METHOXYBENZOATE

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250608 5g / 25g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-075332
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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, 5g, 10g, 25g
  • 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 17100-63-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 0 Out of Stock Beijing Inquiry
5g >97% 0 Out of Stock Shanghai Inquiry
10g >97% 0 Out of Stock Shenzhen Inquiry
25g >97% 0 Out of Stock Hong Kong Inquiry

17100-63-9 / methyl 4-bromo-3-methoxybenzoate

Standard CAS: 17100-63-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
17100-63-9
Multi CAS
No
Molecular Formula
C9H9BrO3
Molecular Weight
245.070000
Exact Mass
243.973510
SMILES
COC1=C(C=CC(=C1)C(=O)OC)Br
InChI
InChI=1S/C9H9BrO3/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5H,1-2H3
InChIKey
XLKDKHRGIJWOSN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
52.03
TPSA
35.53

LogP / Solubility

WLOGP
2.24
MLOGP
1.98
XLogP3
2.8
Consensus LogP
2.34
Log S (ESOL)
-2.98
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.19
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.36
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)
-2.62

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H301 (25%): Toxic if swallowed [Danger Acute toxicity, oral] H302 (75%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (75%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (75%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (75%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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