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CAS 85916-13-8 Di-tert-butyl Iminodiacetate molecular structure lightbox
CAS RN: 85916-13-8

Di-tert-butyl Iminodiacetate

Product Availability

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260505 1g In stock Inquiry
Batchno.20250924 200mg In stock Inquiry
Batchno.20251210 5g In stock Inquiry
  • Product code: SSC-194589
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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, 10g, 25g
  • 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 85916-13-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 0 Out of Stock Beijing Inquiry
5g >97% 0 Out of Stock Hong Kong Inquiry
10g >97% 0 Out of Stock Shanghai Inquiry
25g >97% 0 Out of Stock Hong Kong Inquiry

85916-13-8 / tert-butyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate

Standard CAS: 85916-13-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
85916-13-8
Multi CAS
No
Molecular Formula
C12H23NO4
Molecular Weight
245.320000
Exact Mass
245.162708
InChI
InChI=1S/C12H23NO4/c1-11(2,3)16-9(14)7-13-8-10(15)17-12(4,5)6/h13H,7-8H2,1-6H3
InChIKey
SMXMBXPLRFTROI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.83
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
64.56
TPSA
64.63

LogP / Solubility

WLOGP
1.26
MLOGP
1.11
XLogP3
1.6
Consensus LogP
1.32
Log S (ESOL)
-1.89
Class (ESOL)
Soluble
Log S (Ali)
-2.48
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.78
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.32

Drug-likeness / Medicinal Chemistry

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

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