CAS RN: 1315593-37-3
(S)-N,N-Dimethyl-3-pyrrolidinecarboxamide HCl
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS1315593-37-3
- Purity/Analytical Methods: >99.0%
1315593-37-3 / (3S)-N,N-dimethylpyrrolidine-3-carboxamide;hydrochloride
Basic Information
CAS
1315593-37-3
Multi CAS
No
Molecular Formula
C7H15ClN2O
Molecular Weight
178.660000
Exact Mass
178.087291
SMILES
CN(C)C(=O)[C@H]1CCNC1.Cl
InChI
InChI=1S/C7H14N2O.ClH/c1-9(2)7(10)6-3-4-8-5-6;/h6,8H,3-5H2,1-2H3;1H/t6-;/m0./s1
InChIKey
DSOXCJZZKVNNJB-RGMNGODLSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.86
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
46.92
TPSA
32.34
LogP / Solubility
WLOGP
0.11
MLOGP
0.09
XLogP3
0.11
Consensus LogP
0.1
Log S (ESOL)
-0.95
Class (ESOL)
Very soluble
Log S (Ali)
-1.1
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.03
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)
-3.73
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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