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CAS 1515-76-0 1-Acetoxy-1,3-butadiene molecular structure lightbox
CAS RN: 1515-76-0

1-Acetoxy-1,3-butadiene

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  • Product code: LINA920515
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1515-76-0 / [(1E)-buta-1,3-dienyl] acetate

Standard CAS: 1515-76-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1515-76-0
Multi CAS
No
Molecular Formula
C6H8O2
Molecular Weight
112.130000
Exact Mass
112.052429
SMILES
CC(=O)O/C=C/C=C
InChI
InChI=1S/C6H8O2/c1-3-4-5-8-6(2)7/h3-5H,1H2,2H3/b5-4+
InChIKey
NMQQBXHZBNUXGJ-SNAWJCMRSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
31.1
TPSA
26.3

LogP / Solubility

WLOGP
1.25
MLOGP
1.09
XLogP3
1.2
Consensus LogP
1.18
Log S (ESOL)
-1.19
Class (ESOL)
Soluble
Log S (Ali)
-1.38
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.67
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)
-2.52

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 Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids] H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H311 (100%): Toxic in contact with skin [Danger Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P261, P262, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501

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