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CAS 87630-37-3 Oxo-(1-triisopropylsilyl-1H-pyrrol-3-yl)acetic acid ethyl ester molecular structure lightbox
CAS RN: 87630-37-3

Oxo-(1-triisopropylsilyl-1H-pyrrol-3-yl)acetic acid ethyl ester

  • Product code: SSC-197792
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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: ≥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 87630-37-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

87630-37-3 / ethyl 2-oxo-2-[1-tri(propan-2-yl)silylpyrrol-3-yl]acetate

Standard CAS: 87630-37-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
87630-37-3
Multi CAS
No
Molecular Formula
C17H29NO3Si
Molecular Weight
323.500000
Exact Mass
323.191670
InChI
InChI=1S/C17H29NO3Si/c1-8-21-17(20)16(19)15-9-10-18(11-15)22(12(2)3,13(4)5)14(6)7/h9-14H,8H2,1-7H3
InChIKey
YVPLNLYLTVKXIQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
5
Fraction Csp3
0.65
Rotatable bonds
7
H-bond acceptors
4
Molar refractivity
91.84
TPSA
48.3

LogP / Solubility

WLOGP
4.26
MLOGP
3.76
XLogP3
4.26
Consensus LogP
4.09
Log S (ESOL)
-4.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.29
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.14
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.67

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
2.5

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