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CAS 164513-49-9 2-bromo-1-(bromomethyl)-5-methoxy-3-methylbenzene molecular structure lightbox
CAS RN: 164513-49-9

2-bromo-1-(bromomethyl)-5-methoxy-3-methylbenzene

  • Product code: SSC-071923
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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 164513-49-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

164513-49-9 / 2-bromo-1-(bromomethyl)-5-methoxy-3-methylbenzene

Standard CAS: 164513-49-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
164513-49-9
Multi CAS
No
Molecular Formula
C9H10Br2O
Molecular Weight
293.980000
Exact Mass
293.907790
SMILES
CC1=CC(=CC(=C1Br)CBr)OC
InChI
InChI=1S/C9H10Br2O/c1-6-3-8(12-2)4-7(5-10)9(6)11/h3-4H,5H2,1-2H3
InChIKey
XBEAMDITEJRHPE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
58.06
TPSA
9.23

LogP / Solubility

WLOGP
3.66
MLOGP
3.23
XLogP3
3.5
Consensus LogP
3.46
Log S (ESOL)
-4.21
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.61
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.85
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)
-1.91

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

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P330, P363, P403+P233, P405, and P501

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