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CAS 220851-29-6 11-amino- Undecanoic acid, 1,1-dimethylethyl ester molecular structure lightbox
CAS RN: 220851-29-6

11-amino- Undecanoic acid, 1,1-dimethylethyl ester

  • Product code: SSC-106254
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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 220851-29-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

220851-29-6 / tert-butyl 11-aminoundecanoate

Standard CAS: 220851-29-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
220851-29-6
Multi CAS
No
Molecular Formula
C15H31NO2
Molecular Weight
257.410000
Exact Mass
257.235479
SMILES
CC(C)(C)OC(=O)CCCCCCCCCCN
InChI
InChI=1S/C15H31NO2/c1-15(2,3)18-14(17)12-10-8-6-4-5-7-9-11-13-16/h4-13,16H2,1-3H3
InChIKey
LEMMJNALIIDDRY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.93
Rotatable bonds
10
H-bond acceptors
3
H-bond donors
1
Molar refractivity
76.45
TPSA
52.32

LogP / Solubility

WLOGP
3.8
MLOGP
3.35
XLogP3
3.9
Consensus LogP
3.68
Log S (ESOL)
-3.17
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.41
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.69
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)
-1.59

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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