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CAS 1086397-52-5 METHYL 2-(5-BROMOPYRIMIDIN-2-YLOXY)BENZOATE molecular structure lightbox
CAS RN: 1086397-52-5

METHYL 2-(5-BROMOPYRIMIDIN-2-YLOXY)BENZOATE

  • Product code: SSC-009946
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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 1086397-52-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

1086397-52-5 / methyl 2-(5-bromopyrimidin-2-yl)oxybenzoate

METHYL 2-(5-BROMOPYRIMIDIN-2-YLOXY)BENZOATE | methyl 2-(5-bromopyrimidin-2-yl)oxybenzoate | MFCD11501086

Standard CAS: 1086397-52-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1086397-52-5
Multi CAS
No
Molecular Formula
C12H9BrN2O3
Molecular Weight
309.110000
Exact Mass
307.979650
SMILES
COC(=O)C1=CC=CC=C1OC2=NC=C(C=N2)Br
InChI
InChI=1S/C12H9BrN2O3/c1-17-11(16)9-4-2-3-5-10(9)18-12-14-6-8(13)7-15-12/h2-7H,1H3
InChIKey
WWAVMSQVOMOCQM-UHFFFAOYSA-N
Synonyms
METHYL 2-(5-BROMOPYRIMIDIN-2-YLOXY)BENZOATE methyl 2-(5-bromopyrimidin-2-yl)oxybenzoate MFCD11501086 Methyl 2-[(5-bromopyrimidin-2-yl)oxy]benzoate 2-(5-bromo-pyrimidin-2-yloxy)-benzoic acid methyl ester

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
67.59
TPSA
61.31

LogP / Solubility

WLOGP
2.82
MLOGP
2.49
XLogP3
2.9
Consensus LogP
2.74
Log S (ESOL)
-3.83
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.13
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.37
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.6

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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