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CAS 800412-56-0 (2S)-1-(tert-butoxycarbonyl)-2,5-dihydro-1H-pyrrole-2-carboxylic acid diethylammonium salt molecular structure lightbox
CAS RN: 800412-56-0

(2S)-1-(tert-butoxycarbonyl)-2,5-dihydro-1H-pyrrole-2-carboxylic acid diethylammonium salt

  • Product code: SSC-189065
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 800412-56-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

800412-56-0 / N-ethylethanamine;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrole-2-carboxylic acid

Standard CAS: 800412-56-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
800412-56-0
Multi CAS
Yes
Molecular Formula
C14H26N2O4
Molecular Weight
286.370000
Exact Mass
286.189257
InChI
InChI=1S/C10H15NO4.C4H11N/c1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13;1-3-5-4-2/h4-5,7H,6H2,1-3H3,(H,12,13);5H,3-4H2,1-2H3/t7-;/m0./s1
InChIKey
KOPHGTIHBKZXNI-FJXQXJEOSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Fraction Csp3
0.71
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
77.72
TPSA
78.87

LogP / Solubility

WLOGP
1.86
MLOGP
1.65
XLogP3
1.86
Consensus LogP
1.79
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.43
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.14

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

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