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CAS 1017789-03-5 5-BROMO-2-(2-METHOXY-4-METHYLPHENOXY)PYRIMIDINE molecular structure lightbox
CAS RN: 1017789-03-5

5-BROMO-2-(2-METHOXY-4-METHYLPHENOXY)PYRIMIDINE

  • Product code: SSC-002799
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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 1017789-03-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1017789-03-5 / 5-bromo-2-(2-methoxy-4-methylphenoxy)pyrimidine

5-bromo-2-(2-methoxy-4-methylphenoxy)pyrimidine | MFCD09991554 | 5-bromo-2-(2-methoxy-4-methyl-phenoxy)pyrimidine

Standard CAS: 1017789-03-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1017789-03-5
Multi CAS
No
Molecular Formula
C12H11BrN2O2
Molecular Weight
295.130000
Exact Mass
294.000390
SMILES
CC1=CC(=C(C=C1)OC2=NC=C(C=N2)Br)OC
InChI
InChI=1S/C12H11BrN2O2/c1-8-3-4-10(11(5-8)16-2)17-12-14-6-9(13)7-15-12/h3-7H,1-2H3
InChIKey
ZINLJJVWQWFCCS-UHFFFAOYSA-N
Synonyms
5-bromo-2-(2-methoxy-4-methylphenoxy)pyrimidine MFCD09991554 5-bromo-2-(2-methoxy-4-methyl-phenoxy)pyrimidine DTXSID80650603 AKOS006283349

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.17
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
67.54
TPSA
44.24

LogP / Solubility

WLOGP
3.35
MLOGP
2.96
XLogP3
3.1
Consensus LogP
3.14
Log S (ESOL)
-4.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.72
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.14

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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