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CAS 58885-60-2 (3-OXO-PROPYL)-CARBAMIC ACID TERT-BUTYL ESTER molecular structure lightbox
CAS RN: 58885-60-2

(3-OXO-PROPYL)-CARBAMIC ACID TERT-BUTYL ESTER

  • Product code: SSC-167232
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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
  • 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 58885-60-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Hong Kong Inquiry
5g >95% 0 Out of Stock Beijing Inquiry
10g >95% 0 Out of Stock Hong Kong Inquiry

58885-60-2 / tert-butyl N-(3-oxopropyl)carbamate

Standard CAS: 58885-60-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
58885-60-2
Multi CAS
No
Molecular Formula
C8H15NO3
Molecular Weight
173.210000
Exact Mass
173.105193
InChI
InChI=1S/C8H15NO3/c1-8(2,3)12-7(11)9-5-4-6-10/h6H,4-5H2,1-3H3,(H,9,11)
InChIKey
MLDSDVASYUUDLT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.75
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
44.92
TPSA
55.4

LogP / Solubility

WLOGP
1.1
MLOGP
0.96
XLogP3
0.4
Consensus LogP
0.82
Log S (ESOL)
-1.41
Class (ESOL)
Soluble
Log S (Ali)
-1.77
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.06
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

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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