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CAS 5105-79-3 tert-Butyl N-Cbz-4-aminobutanoate molecular structure lightbox
CAS RN: 5105-79-3

tert-Butyl N-Cbz-4-aminobutanoate

  • Product code: SSC-157825
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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, 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 5105-79-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

5105-79-3 / tert-butyl 4-(phenylmethoxycarbonylamino)butanoate

Standard CAS: 5105-79-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
5105-79-3
Multi CAS
No
Molecular Formula
C16H23NO4
Molecular Weight
293.360000
Exact Mass
293.162708
SMILES
CC(C)(C)OC(=O)CCCNC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C16H23NO4/c1-16(2,3)21-14(18)10-7-11-17-15(19)20-12-13-8-5-4-6-9-13/h4-6,8-9H,7,10-12H2,1-3H3,(H,17,19)
InChIKey
ILYKWFMHSNJPGZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
1
Molar refractivity
79.71
TPSA
64.63

LogP / Solubility

WLOGP
3.03
MLOGP
2.68
XLogP3
2.6
Consensus LogP
2.77
Log S (ESOL)
-3.39
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.16
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.81
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)
-2.35

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
2.5

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