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CAS 104184-64-7 3-Bromo-5,6-dihydro-2H-pyran-2-one molecular structure lightbox
CAS RN: 104184-64-7

3-Bromo-5,6-dihydro-2H-pyran-2-one

  • Product code: SSC-005945
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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: 0.1g, 0.25g, 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 3
  • 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 104184-64-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 5 In Stock Beijing Inquiry
0.25g ≥95% 5 In Stock Hong Kong Inquiry
1g ≥95% 1 In Stock Hong Kong Inquiry

104184-64-7 / 5-bromo-2,3-dihydropyran-6-one

3-bromo-5,6-dihydro-2H-pyran-2-one | DTXSID60446006 | RefChem:277502

Standard CAS: 104184-64-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
104184-64-7
Multi CAS
No
Molecular Formula
C5H5BrO2
Molecular Weight
177.000000
Exact Mass
175.947290
SMILES
C1COC(=O)C(=C1)Br
InChI
InChI=1S/C5H5BrO2/c6-4-2-1-3-8-5(4)7/h2H,1,3H2
InChIKey
NDCHEWALMADBPH-UHFFFAOYSA-N
Synonyms
3-bromo-5,6-dihydro-2H-pyran-2-one DTXSID60446006 RefChem:277502 DTXCID30396827 3-bromo-5,6-dihydropyran-2-one

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.4
H-bond acceptors
2
Molar refractivity
32.59
TPSA
26.3

LogP / Solubility

WLOGP
1.21
MLOGP
1.06
XLogP3
1.6
Consensus LogP
1.29
Log S (ESOL)
-1.7
Class (ESOL)
Soluble
Log S (Ali)
-1.89
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.82
Class (SILICOS-IT)
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)
-2.94

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
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]
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

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