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CAS 1555-58-4 3,3′-METHYLIMINO-DI-PROPIONITRILE molecular structure lightbox
CAS RN: 1555-58-4

3,3′-METHYLIMINO-DI-PROPIONITRILE

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Batchno.20260312 100mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1555-58-4
  • Purity/Analytical Methods: >99.0%
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1555-58-4 / 3-[2-cyanoethyl(methyl)amino]propanenitrile

Standard CAS: 1555-58-4 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
1555-58-4
Multi CAS
No
Molecular Formula
C7H11N3
Molecular Weight
137.180000
Exact Mass
137.095297
SMILES
CN(CCC#N)CCC#N
InChI
InChI=1S/C7H11N3/c1-10(6-2-4-8)7-3-5-9/h2-3,6-7H2,1H3
InChIKey
NPMCIHCQSNHBDX-UHFFFAOYSA-N

Physical Properties

Physical Description
Liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.71
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
37.96
TPSA
50.82

LogP / Solubility

WLOGP
0.75
MLOGP
0.65
XLogP3
-0.4
Consensus LogP
0.33
Log S (ESOL)
-0.9
Class (ESOL)
Very soluble
Log S (Ali)
-1.22
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.65
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)
-3.03

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)
Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H311 (100%): Toxic in contact with skin [Danger Acute toxicity, dermal] H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P261, P262, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P351+P338, P316, P321, P330, P333+P317, P337+P317, P361+P364, P362+P364, P405, and P501

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