CAS RN: 109-96-6
3-Pyrroline (contains Pyrrolidine)
Product Availability
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2 package records1 with current stock2 grade groups
- Product code: ICTP0577
- Purity/Analytical Methods: >70.0%(GC)
109-96-6 / 2,5-dihydro-1H-pyrrole
3-Pyrroline | 2,5-Dihydro-1H-pyrrole | 2,5-Dihydropyrrole
Basic Information
CAS
109-96-6
Multi CAS
Yes
Molecular Formula
C4H7N
Molecular Weight
69.110000
Exact Mass
69.057849
SMILES
C1C=CCN1
InChI
InChI=1S/C4H7N/c1-2-4-5-3-1/h1-2,5H,3-4H2
InChIKey
JVQIKJMSUIMUDI-UHFFFAOYSA-N
Synonyms
3-Pyrroline
2,5-Dihydro-1H-pyrrole
2,5-Dihydropyrrole
1H-Pyrrole, 2,5-dihydro-
N0KYF81SDY
Computed Properties
Structural Parameters
Heavy atom count
5
Fraction Csp3
0.5
H-bond acceptors
1
H-bond donors
1
Molar refractivity
22.01
TPSA
12.03
LogP / Solubility
WLOGP
0.15
MLOGP
0.11
Consensus LogP
0.09
Log S (ESOL)
-0.36
Class (ESOL)
Very soluble
Log S (Ali)
-0.23
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.23
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)
-3.04
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
Pictogram(s)
Flammable
Corrosive
Irritant
Signal
Danger
GHS Hazard Statements
H225 (97.9%): Highly Flammable liquid and vapor [Danger Flammable liquids]
H302 (95.7%): Harmful if swallowed [Warning Acute toxicity, oral]
H314 (97.9%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
H332 (95.7%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P321, P330, P363, P370+P378, P403+P235, P405, and P501
