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CAS 232597-42-1 (4-Acetyl-phenyl)-carbamic acid tert-butyl ester molecular structure lightbox
CAS RN: 232597-42-1

(4-Acetyl-phenyl)-carbamic acid tert-butyl ester

  • Product code: SSC-112927
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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 232597-42-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

232597-42-1 / tert-butyl N-(4-acetylphenyl)carbamate

Standard CAS: 232597-42-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
232597-42-1
Multi CAS
No
Molecular Formula
C13H17NO3
Molecular Weight
235.280000
Exact Mass
235.120843
SMILES
CC(=O)C1=CC=C(C=C1)NC(=O)OC(C)(C)C
InChI
InChI=1S/C13H17NO3/c1-9(15)10-5-7-11(8-6-10)14-12(16)17-13(2,3)4/h5-8H,1-4H3,(H,14,16)
InChIKey
IVUDQEZQKBKXCS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
66.3
TPSA
55.4

LogP / Solubility

WLOGP
3.24
MLOGP
2.85
XLogP3
2.6
Consensus LogP
2.9
Log S (ESOL)
-3.47
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.83
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.12
Class (SILICOS-IT)
Slightly 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)
-1.86

Drug-likeness / Medicinal Chemistry

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

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