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CAS 870721-53-2 TRANS-1-BOC-2-PHENYL-PYRROLIDINE-3-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 870721-53-2

TRANS-1-BOC-2-PHENYL-PYRROLIDINE-3-CARBOXYLIC ACID

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250422 1g Out of stock 5-7 business days Inquiry
  • Product code: SSC-196571
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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: 0.25g
  • 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 870721-53-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

870721-53-2 / (2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpyrrolidine-3-carboxylic acid

Standard CAS: 870721-53-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
870721-53-2
Multi CAS
Yes
Molecular Formula
C16H21NO4
Molecular Weight
291.340000
Exact Mass
291.147058
InChI
InChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-10-9-12(14(18)19)13(17)11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,18,19)/t12-,13+/m0/s1
InChIKey
JNMGJNQZIAVFJE-QWHCGFSZSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
77.87
TPSA
66.84

LogP / Solubility

WLOGP
3.07
MLOGP
2.71
XLogP3
2.3
Consensus LogP
2.69
Log S (ESOL)
-3.66
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.34
Class (SILICOS-IT)
Slightly 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)
-2.32

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5

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