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CAS 15029-34-2 3-(4-METHYL-PIPERAZIN-1-YL)-3-OXO-PROPIONITRILE molecular structure lightbox
CAS RN: 15029-34-2

3-(4-METHYL-PIPERAZIN-1-YL)-3-OXO-PROPIONITRILE

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  • Product code: starshine_CAS15029-34-2
  • Purity/Analytical Methods: >99.0%
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15029-34-2 / 3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile

Standard CAS: 15029-34-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
15029-34-2
Multi CAS
No
Molecular Formula
C8H13N3O
Molecular Weight
167.210000
Exact Mass
167.105862
SMILES
CN1CCN(CC1)C(=O)CC#N
InChI
InChI=1S/C8H13N3O/c1-10-4-6-11(7-5-10)8(12)2-3-9/h2,4-7H2,1H3
InChIKey
DJWSZBRFBMIGIW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.75
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
44.31
TPSA
47.34

LogP / Solubility

WLOGP
-0.33
MLOGP
-0.29
XLogP3
-0.6
Consensus LogP
-0.41
Log S (ESOL)
-0.61
Class (ESOL)
Very soluble
Log S (Ali)
-0.7
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.6
Class (SILICOS-IT)
Very 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)
-3.97

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501

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