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CAS 1020253-81-9 1-(4-bromo-2-hydroxy-5-methylphenyl)ethanone molecular structure lightbox
CAS RN: 1020253-81-9

1-(4-bromo-2-hydroxy-5-methylphenyl)ethanone

  • Product code: SSC-003266
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.25g, 1g, 10g, 5g
  • Available purity: >95%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1020253-81-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g >95% 5 In Stock Shanghai Inquiry
1g >95% 5 In Stock Hong Kong Inquiry
10g >95% 5 In Stock Beijing Inquiry
5g >95% 4 In Stock Beijing Inquiry

1020253-81-9 / 1-(4-bromo-2-hydroxy-5-methylphenyl)ethanone

1-(4-Bromo-2-hydroxy-5-methylphenyl)ethan-1-one | DTXSID10654790 | RefChem:224832

Standard CAS: 1020253-81-9 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1020253-81-9
Multi CAS
Yes
Molecular Formula
C9H9BrO2
Molecular Weight
229.070000
Exact Mass
227.978590
SMILES
CC1=CC(=C(C=C1Br)O)C(=O)C
InChI
InChI=1S/C9H9BrO2/c1-5-3-7(6(2)11)9(12)4-8(5)10/h3-4,12H,1-2H3
InChIKey
BPQABGQSVOUODJ-UHFFFAOYSA-N
Synonyms
1-(4-Bromo-2-hydroxy-5-methylphenyl)ethan-1-one DTXSID10654790 RefChem:224832 DTXCID10605540 961-720-7

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
50.55
TPSA
37.3

LogP / Solubility

WLOGP
2.67
MLOGP
2.35
XLogP3
2.9
Consensus LogP
2.64
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.36
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.48
Class (SILICOS-IT)
Poorly 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)
-2.22

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
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] H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 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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