CAS RN: 1177279-49-0
4-(aminomethyl)-1-benzylpyrrolidin-2-one hydrochloride
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS1177279-49-0
- Purity/Analytical Methods: >99.0%
1177279-49-0 / 4-(aminomethyl)-1-benzylpyrrolidin-2-one;hydrochloride
4-(aminomethyl)-1-benzylpyrrolidin-2-one hydrochloride | RefChem:514969 | 861-130-9
Basic Information
CAS
1177279-49-0
Multi CAS
No
Molecular Formula
C12H17ClN2O
Molecular Weight
240.730000
Exact Mass
240.102941
SMILES
C1C(CN(C1=O)CC2=CC=CC=C2)CN.Cl
InChI
InChI=1S/C12H16N2O.ClH/c13-7-11-6-12(15)14(9-11)8-10-4-2-1-3-5-10;/h1-5,11H,6-9,13H2;1H
InChIKey
KUXPUFAJKYNPMO-UHFFFAOYSA-N
Synonyms
4-(aminomethyl)-1-benzylpyrrolidin-2-one hydrochloride
RefChem:514969
861-130-9
NEBRACETAM HYDROCHLORIDE
Nebracetam (hydrochloride)
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
66.27
TPSA
46.33
LogP / Solubility
WLOGP
1.42
MLOGP
1.25
XLogP3
1.42
Consensus LogP
1.36
Log S (ESOL)
-2.3
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.56
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.76
Class (SILICOS-IT)
Moderately 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)
-3.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
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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