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CAS 1131587-94-4 Methyl 5-BroMo-4-Methoxy-2-Methylbenzoate molecular structure lightbox
CAS RN: 1131587-94-4

Methyl 5-BroMo-4-Methoxy-2-Methylbenzoate

  • Product code: SSC-013324
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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: ＞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 1131587-94-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

1131587-94-4 / methyl 5-bromo-4-methoxy-2-methylbenzoate

methyl 5-bromo-4-methoxy-2-methylbenzoate | DTXSID30661007 | RefChem:356025

Standard CAS: 1131587-94-4 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1131587-94-4
Multi CAS
Yes
Molecular Formula
C10H11BrO3
Molecular Weight
259.100000
Exact Mass
257.989160
SMILES
CC1=CC(=C(C=C1C(=O)OC)Br)OC
InChI
InChI=1S/C10H11BrO3/c1-6-4-9(13-2)8(11)5-7(6)10(12)14-3/h4-5H,1-3H3
InChIKey
HDWIBWADMXRCQE-UHFFFAOYSA-N
Synonyms
methyl 5-bromo-4-methoxy-2-methylbenzoate DTXSID30661007 RefChem:356025 DTXCID00611756 MFCD11112987

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
56.77
TPSA
35.53

LogP / Solubility

WLOGP
2.55
MLOGP
2.25
XLogP3
2.8
Consensus LogP
2.53
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.53
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.7
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)
-2.49

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]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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