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CAS 18668-72-9 2-Bromo-3-Butyne molecular structure lightbox
CAS RN: 18668-72-9

2-Bromo-3-Butyne

Product Availability

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260225 1g In stock Shanghai, Shandong, Guangdong, Chongqing, Hebei Inquiry
Batchno.20260409 5g In stock Shandong Inquiry
  • Product code: starshine_CAS18668-72-9
  • Purity/Analytical Methods: >99.0%
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18668-72-9 / 3-bromobut-1-yne

Standard CAS: 18668-72-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
18668-72-9
Multi CAS
No
Molecular Formula
C4H5Br
Molecular Weight
132.990000
Exact Mass
131.957460
SMILES
CC(C#C)Br
InChI
InChI=1S/C4H5Br/c1-3-4(2)5/h1,4H,2H3
InChIKey
PYJVGTWBTIEAMV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
5
Fraction Csp3
0.5
Molar refractivity
27.22
TPSA
0.0000

LogP / Solubility

WLOGP
1.4
MLOGP
1.23
XLogP3
1.5
Consensus LogP
1.38
Log S (ESOL)
-1.55
Class (ESOL)
Soluble
Log S (Ali)
-1.66
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.69
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)
-2.54

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
1.5

Safety & Transport

Pictogram(s)
Flammable Irritant
Signal
Warning
GHS Hazard Statements
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids] 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
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501

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