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CAS 1149388-20-4 methyl 4-bromo-3-methoxy-2-methylbenzoate molecular structure lightbox
CAS RN: 1149388-20-4

methyl 4-bromo-3-methoxy-2-methylbenzoate

  • Product code: SSC-014640
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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 1149388-20-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1149388-20-4 / methyl 4-bromo-3-methoxy-2-methylbenzoate

methyl 4-bromo-3-methoxy-2-methylbenzoate | Benzoic acid, 4-bromo-3-methoxy-2-methyl-, methyl ester | methyl 4-bromo-2-methyl-3-(methyloxy)benzoate

Standard CAS: 1149388-20-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1149388-20-4
Multi CAS
No
Molecular Formula
C10H11BrO3
Molecular Weight
259.100000
Exact Mass
257.989160
SMILES
CC1=C(C=CC(=C1OC)Br)C(=O)OC
InChI
InChI=1S/C10H11BrO3/c1-6-7(10(12)14-3)4-5-8(11)9(6)13-2/h4-5H,1-3H3
InChIKey
DPPPRTUMXZNOTJ-UHFFFAOYSA-N
Synonyms
methyl 4-bromo-3-methoxy-2-methylbenzoate Benzoic acid, 4-bromo-3-methoxy-2-methyl-, methyl ester methyl 4-bromo-2-methyl-3-(methyloxy)benzoate SCHEMBL977363 DPPPRTUMXZNOTJ-UHFFFAOYSA-N

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

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