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CAS 75113-71-2 BOC-D-2-AMINOSUBERIC ACID molecular structure lightbox
CAS RN: 75113-71-2

BOC-D-2-AMINOSUBERIC ACID

  • Product code: SSC-184628
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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 75113-71-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Shenzhen Inquiry

75113-71-2 / (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioic acid

Standard CAS: 75113-71-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
75113-71-2
Multi CAS
Yes
Molecular Formula
C13H23NO6
Molecular Weight
289.320000
Exact Mass
289.152537
InChI
InChI=1S/C13H23NO6/c1-13(2,3)20-12(19)14-9(11(17)18)7-5-4-6-8-10(15)16/h9H,4-8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/t9-/m1/s1
InChIKey
WZVLJRPOVUCTFZ-SECBINFHSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Fraction Csp3
0.77
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
3
Molar refractivity
71.51
TPSA
112.93

LogP / Solubility

WLOGP
2
MLOGP
1.77
XLogP3
1.7
Consensus LogP
1.82
Log S (ESOL)
-2.37
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.38
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.16
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)
-3.07

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

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