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CAS 186268-78-0 (2S)-1-(1′,2′-DIOXO-3′,3′-DIMETHYL-PENTYL)-2-PYRROLIDINE-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 186268-78-0

(2S)-1-(1′,2′-DIOXO-3′,3′-DIMETHYL-PENTYL)-2-PYRROLIDINE-CARBOXYLIC ACID

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6 package records4 with current stock2 grade groups
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Batchno.20260629 5mg / 10mg / 25mg Out of stock 5-7 business days Inquiry
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Batchno.20250205 100mg In stock Shanghai Inquiry
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  • Product code: starshine_CAS186268-78-0
  • Purity/Analytical Methods: >99.0%
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186268-78-0 / (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylic acid

Standard CAS: 186268-78-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
186268-78-0
Multi CAS
No
Molecular Formula
C12H19NO4
Molecular Weight
241.280000
Exact Mass
241.131408
SMILES
CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)O
InChI
InChI=1S/C12H19NO4/c1-4-12(2,3)9(14)10(15)13-7-5-6-8(13)11(16)17/h8H,4-7H2,1-3H3,(H,16,17)/t8-/m0/s1
InChIKey
FOPALECPEUVCTL-QMMMGPOBSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.75
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
61.45
TPSA
74.68

LogP / Solubility

WLOGP
1.07
MLOGP
0.94
XLogP3
1.5
Consensus LogP
1.17
Log S (ESOL)
-1.74
Class (ESOL)
Soluble
Log S (Ali)
-2.31
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.59
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)
-3.43

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501

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