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CAS 18934-81-1 BOC-12-ADO-OH molecular structure lightbox
CAS RN: 18934-81-1

BOC-12-ADO-OH

  • Product code: SSC-088485
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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: 5g
  • 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 18934-81-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shanghai Inquiry

18934-81-1 / 12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoic acid

Standard CAS: 18934-81-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
18934-81-1
Multi CAS
No
Molecular Formula
C17H33NO4
Molecular Weight
315.400000
Exact Mass
315.240959
SMILES
CC(C)(C)OC(=O)NCCCCCCCCCCCC(=O)O
InChI
InChI=1S/C17H33NO4/c1-17(2,3)22-16(21)18-14-12-10-8-6-4-5-7-9-11-13-15(19)20/h4-14H2,1-3H3,(H,18,21)(H,19,20)
InChIKey
NNPOZNVKUHYVEJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Fraction Csp3
0.88
Rotatable bonds
12
H-bond acceptors
3
H-bond donors
2
Molar refractivity
88.04
TPSA
75.63

LogP / Solubility

WLOGP
4.5
MLOGP
3.97
XLogP3
4.7
Consensus LogP
4.39
Log S (ESOL)
-3.84
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.39
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.88
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
No
Log Kp (skin permeation)
-1.45

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.

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