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CAS 116131-44-3 3-(BROMOMETHYL)TETRAHYDRO-2H-PYRAN molecular structure lightbox
CAS RN: 116131-44-3

3-(BROMOMETHYL)TETRAHYDRO-2H-PYRAN

Product Availability

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3 package records2 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260117 100mg In stock Inquiry
Batchno.20260528 1g Out of stock Inquiry
Batchno.20250324 250mg In stock Inquiry
  • Product code: SSC-016260
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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 116131-44-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

116131-44-3 / 3-(bromomethyl)oxane

3-(bromomethyl)oxane | DTXSID30626974 | RefChem:275203

Standard CAS: 116131-44-3 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
116131-44-3
Multi CAS
Yes
Molecular Formula
C6H11BrO
Molecular Weight
179.050000
Exact Mass
177.999330
SMILES
C1CC(COC1)CBr
InChI
InChI=1S/C6H11BrO/c7-4-6-2-1-3-8-5-6/h6H,1-5H2
InChIKey
ZLUWLWXZMXLDGO-UHFFFAOYSA-N
Synonyms
3-(bromomethyl)oxane DTXSID30626974 RefChem:275203 DTXCID00577727 806-646-7

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
37.34
TPSA
9.23

LogP / Solubility

WLOGP
1.81
MLOGP
1.59
XLogP3
1.6
Consensus LogP
1.67
Log S (ESOL)
-2.02
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.33
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.44
Class (SILICOS-IT)
Moderately 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)
-2.53

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H227 (60%): Combustible liquid [Warning Flammable liquids] H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (20%): Harmful in contact with skin [Warning Acute toxicity, dermal] H314 (60%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H315 (20%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement Codes
P210, P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P370+P378, P403, P403+P233, P405, and P501

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