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CAS 643044-91-1 Benzyl N-Boc-3-amino-5-iodopentanoate molecular structure lightbox
CAS RN: 643044-91-1

Benzyl N-Boc-3-amino-5-iodopentanoate

  • Product code: SSC-174073
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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 643044-91-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g >95% 0 Out of Stock Hong Kong Inquiry

643044-91-1 / benzyl 5-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

Standard CAS: 643044-91-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
643044-91-1
Multi CAS
Yes
Molecular Formula
C17H24InO4
Molecular Weight
433.300000
Exact Mass
433.075010
InChI
InChI=1S/C17H24INO4/c1-17(2,3)23-16(21)19-14(9-10-18)11-15(20)22-12-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,19,21)
InChIKey
LIKUDQMPCDIZIS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
1
Molar refractivity
97.52
TPSA
64.63

LogP / Solubility

WLOGP
3.84
MLOGP
3.41
XLogP3
3.8
Consensus LogP
3.68
Log S (ESOL)
-4.68
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.88
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.5
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.64

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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