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CAS 151292-70-5 2-Propenoicacid,3-[[(1,1-dimethylethoxy)carbonyl]amino]-,(E)-(9CI) molecular structure lightbox
CAS RN: 151292-70-5

2-Propenoicacid,3-[[(1,1-dimethylethoxy)carbonyl]amino]-,(E)-(9CI)

  • Product code: SSC-061161
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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 151292-70-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

151292-70-5 / (E)-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid

Standard CAS: 151292-70-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
151292-70-5
Multi CAS
No
Molecular Formula
C8H13NO4
Molecular Weight
187.190000
Exact Mass
187.084458
SMILES
CC(C)(C)OC(=O)N/C=C/C(=O)O
InChI
InChI=1S/C8H13NO4/c1-8(2,3)13-7(12)9-5-4-6(10)11/h4-5H,1-3H3,(H,9,12)(H,10,11)/b5-4+
InChIKey
GXAFLSXYHSLRNY-SNAWJCMRSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
46.15
TPSA
75.63

LogP / Solubility

WLOGP
1.11
MLOGP
0.97
XLogP3
1.1
Consensus LogP
1.06
Log S (ESOL)
-1.57
Class (ESOL)
Soluble
Log S (Ali)
-1.9
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.04
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)
-3.07

Drug-likeness / Medicinal Chemistry

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

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