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CAS 190774-49-3 3-BUTYN-1-YL CHLOROFORMATE 98 molecular structure lightbox
CAS RN: 190774-49-3

3-BUTYN-1-YL CHLOROFORMATE 98

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Batchno.20260320 100mg In stock Shanghai Inquiry
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  • Product code: starshine_CAS190774-49-3
  • Purity/Analytical Methods: >99.0%
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190774-49-3 / but-3-ynyl carbonochloridate

Standard CAS: 190774-49-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
190774-49-3
Multi CAS
No
Molecular Formula
C5H5ClO2
Molecular Weight
132.540000
Exact Mass
131.997807
SMILES
C#CCCOC(=O)Cl
InChI
InChI=1S/C5H5ClO2/c1-2-3-4-8-5(6)7/h1H,3-4H2
InChIKey
SFGWUXNQJVLABT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
30.65
TPSA
26.3

LogP / Solubility

WLOGP
1.39
MLOGP
1.21
XLogP3
1.8
Consensus LogP
1.47
Log S (ESOL)
-1.4
Class (ESOL)
Soluble
Log S (Ali)
-1.65
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.91
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)
-2.55

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)
Corrosive Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H311 (100%): Toxic in contact with skin [Danger Acute toxicity, dermal] H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H318 (95.1%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H331 (100%): Toxic if inhaled [Danger Acute toxicity, inhalation]
Precautionary Statement Codes
P260, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P361+P364, P363, P403+P233, P405, and P501

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