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CAS 85503-20-4 1,5-bis-Boc-1,5,10-triazadecane molecular structure lightbox
CAS RN: 85503-20-4

1,5-bis-Boc-1,5,10-triazadecane

  • Product code: SSC-193933
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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: ≥97%
  • 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 85503-20-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Hong Kong Inquiry

85503-20-4 / tert-butyl N-(4-aminobutyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate

Standard CAS: 85503-20-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
85503-20-4
Multi CAS
No
Molecular Formula
C17H35N3O4
Molecular Weight
345.500000
Exact Mass
345.262757
InChI
InChI=1S/C17H35N3O4/c1-16(2,3)23-14(21)19-11-9-13-20(12-8-7-10-18)15(22)24-17(4,5)6/h7-13,18H2,1-6H3,(H,19,21)
InChIKey
GQZZMJDEWJRWRP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Fraction Csp3
0.88
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
2
Molar refractivity
94.95
TPSA
93.89

LogP / Solubility

WLOGP
2.88
MLOGP
2.55
XLogP3
1.9
Consensus LogP
2.44
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.47
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.25
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.78

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
2.5

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