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CAS 1835-05-8 2-bromo-3-4-dimethoxypropiophenone molecular structure lightbox
CAS RN: 1835-05-8

2-bromo-3-4-dimethoxypropiophenone

  • Product code: SSC-084874
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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 1835-05-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shanghai Inquiry

1835-05-8 / 2-bromo-1-(3,4-dimethoxyphenyl)propan-1-one

Standard CAS: 1835-05-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1835-05-8
Multi CAS
No
Molecular Formula
C11H13BrO3
Molecular Weight
273.120000
Exact Mass
272.004810
SMILES
CC(C(=O)C1=CC(=C(C=C1)OC)OC)Br
InChI
InChI=1S/C11H13BrO3/c1-7(12)11(13)8-4-5-9(14-2)10(6-8)15-3/h4-7H,1-3H3
InChIKey
DFIFMYKGEATZJD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
62.27
TPSA
35.53

LogP / Solubility

WLOGP
2.67
MLOGP
2.36
XLogP3
2.7
Consensus LogP
2.58
Log S (ESOL)
-3.25
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.73
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.13
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)
-2.49

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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