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CAS 1301147-34-1 3-Bromo-6-(methoxymethoxy)-o-xylene molecular structure lightbox
CAS RN: 1301147-34-1

3-Bromo-6-(methoxymethoxy)-o-xylene

  • Product code: SSC-036815
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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: 5g
  • 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 1301147-34-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

1301147-34-1 / 1-bromo-4-(methoxymethoxy)-2,3-dimethylbenzene

Standard CAS: 1301147-34-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1301147-34-1
Multi CAS
No
Molecular Formula
C10H13BrO2
Molecular Weight
245.110000
Exact Mass
244.009890
SMILES
CC1=C(C=CC(=C1C)Br)OCOC
InChI
InChI=1S/C10H13BrO2/c1-7-8(2)10(13-6-12-3)5-4-9(7)11/h4-5H,6H2,1-3H3
InChIKey
BUFKFGPNINVTRW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
56.12
TPSA
18.46

LogP / Solubility

WLOGP
3.05
MLOGP
2.69
XLogP3
3.3
Consensus LogP
3.01
Log S (ESOL)
-3.42
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.77
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.14
Class (SILICOS-IT)
Slightly 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)
-2.05

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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