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CAS 135722-55-3 DIETHYL 2-ALLYL-2-(TERT-BUTOXYCARBONYLAMINO)MALONATE molecular structure lightbox
CAS RN: 135722-55-3

DIETHYL 2-ALLYL-2-(TERT-BUTOXYCARBONYLAMINO)MALONATE

  • Product code: SSC-044285
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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 135722-55-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

135722-55-3 / diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylpropanedioate

Standard CAS: 135722-55-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
135722-55-3
Multi CAS
No
Molecular Formula
C15H25NO6
Molecular Weight
315.360000
Exact Mass
315.168188
SMILES
CCOC(=O)C(CC=C)(C(=O)OCC)NC(=O)OC(C)(C)C
InChI
InChI=1S/C15H25NO6/c1-7-10-15(11(17)20-8-2,12(18)21-9-3)16-13(19)22-14(4,5)6/h7H,1,8-10H2,2-6H3,(H,16,19)
InChIKey
JZHKOSHRDYOGFE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Fraction Csp3
0.67
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
1
Molar refractivity
80.18
TPSA
90.93

LogP / Solubility

WLOGP
1.95
MLOGP
1.73
XLogP3
2.6
Consensus LogP
2.09
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.56
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.17
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)
-3.26

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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