CAS RN: 1638744-96-3
(S)-4-(Aminomethyl)pyrrolidin-2-one hydrochloride
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS1638744-96-3
- Purity/Analytical Methods: >99.0%
1638744-96-3 / (4S)-4-(aminomethyl)pyrrolidin-2-one;hydrochloride
Basic Information
CAS
1638744-96-3
Multi CAS
No
Molecular Formula
C5H11ClN2O
Molecular Weight
150.610000
Exact Mass
150.055991
SMILES
C1[C@H](CNC1=O)CN.Cl
InChI
InChI=1S/C5H10N2O.ClH/c6-2-4-1-5(8)7-3-4;/h4H,1-3,6H2,(H,7,8);1H/t4-;/m0./s1
InChIKey
KWHAXXIEOKYGKQ-WCCKRBBISA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.8
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
37.42
TPSA
55.12
LogP / Solubility
WLOGP
-0.5
MLOGP
-0.44
XLogP3
-0.5
Consensus LogP
-0.48
Log S (ESOL)
-0.39
Class (ESOL)
Very soluble
Log S (Ali)
-0.44
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.35
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
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)
-3.99
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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