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CAS 113451-52-8 N-Boc-3-azido-pyrrolidine molecular structure lightbox
CAS RN: 113451-52-8

N-Boc-3-azido-pyrrolidine

  • Product code: SSC-013575
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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 113451-52-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

113451-52-8 / tert-butyl 3-azidopyrrolidine-1-carboxylate

Tert-butyl 3-azidopyrrolidine-1-carboxylate | 1-Pyrrolidinecarboxylic acid, 3-azido-, 1,1-dimethylethyl ester | N-Boc-3-azido-pyrrolidine

Standard CAS: 113451-52-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
113451-52-8
Multi CAS
No
Molecular Formula
C9H16N4O2
Molecular Weight
212.250000
Exact Mass
212.127326
SMILES
CC(C)(C)OC(=O)N1CCC(C1)N=[N+]=[N-]
InChI
InChI=1S/C9H16N4O2/c1-9(2,3)15-8(14)13-5-4-7(6-13)11-12-10/h7H,4-6H2,1-3H3
InChIKey
BRNQETRAMMATCR-UHFFFAOYSA-N
Synonyms
Tert-butyl 3-azidopyrrolidine-1-carboxylate 1-Pyrrolidinecarboxylic acid, 3-azido-, 1,1-dimethylethyl ester N-Boc-3-azido-pyrrolidine MFCD20257710 3-Azido-1-Boc-pyrrolidine

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.89
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
55.36
TPSA
78.3

LogP / Solubility

WLOGP
2.31
MLOGP
2.03
XLogP3
2.2
Consensus LogP
2.18
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.97
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.07
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.38

Drug-likeness / Medicinal Chemistry

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

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