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CAS 739360-84-0 (2R,4S)-4-AMINO-1-CBZ-PYRROLIDINE-2-carboxylic acid methyl ester molecular structure lightbox
CAS RN: 739360-84-0

(2R,4S)-4-AMINO-1-CBZ-PYRROLIDINE-2-carboxylic acid methyl ester

  • Product code: SSC-183366
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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: 1g
  • 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 739360-84-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

739360-84-0 / 1-O-benzyl 2-O-methyl 4-aminopyrrolidine-1,2-dicarboxylate

Standard CAS: 739360-84-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
739360-84-0
Multi CAS
Yes
Molecular Formula
C14H18N2O4
Molecular Weight
278.300000
Exact Mass
278.126657
InChI
InChI=1S/C14H18N2O4/c1-19-13(17)12-7-11(15)8-16(12)14(18)20-9-10-5-3-2-4-6-10/h2-6,11-12H,7-9,15H2,1H3/t11-,12+/m0/s1
InChIKey
DMYAHNRIJNKMAH-NWDGAFQWSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
71.73
TPSA
81.86

LogP / Solubility

WLOGP
0.9
MLOGP
0.8
XLogP3
0.8
Consensus LogP
0.83
Log S (ESOL)
-2.16
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.49
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.57
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.78

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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