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CAS 3100-04-7 1-Methylcyclopropene molecular structure lightbox
CAS RN: 3100-04-7

1-Methylcyclopropene

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7 package records5 with current stock2 grade groups
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3100-04-7 / 1-methylcyclopropene

1-Methylcyclopropene | SmartFresh | EthylBloc

Standard CAS: 3100-04-7 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
3100-04-7
Multi CAS
Yes
Molecular Formula
C4H6
Molecular Weight
54.090000
Exact Mass
54.046950
SMILES
CC1=CC1
InChI
InChI=1S/C4H6/c1-4-2-3-4/h2H,3H2,1H3
InChIKey
SHDPRTQPPWIEJG-UHFFFAOYSA-N
Synonyms
1-Methylcyclopropene SmartFresh EthylBloc 1-MCP Cyclopropene, 1-methyl-

Physical Properties

Physical Description
Gas; [HSDB]
Appearance
Gas
State
Gas

Computed Properties

Structural Parameters

Heavy atom count
4
Fraction Csp3
0.5
Molar refractivity
18.37
TPSA
0.0000

LogP / Solubility

WLOGP
1.34
MLOGP
1.16
XLogP3
1
Consensus LogP
1.17
Log S (ESOL)
-1.02
Class (ESOL)
Soluble
Log S (Ali)
-0.97
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.12
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)
-2.1

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

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 56 of 57 companies (only 1.8% companies provided GHS information). For more detailed information, please visit ECHA C&L website.

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