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CAS 421551-75-9 tert-Butyl 4-formylphenethylcarbamate molecular structure lightbox
CAS RN: 421551-75-9

tert-Butyl 4-formylphenethylcarbamate

  • Product code: SSC-150479
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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: ＞97%
  • 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 421551-75-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

421551-75-9 / tert-butyl N-[2-(4-formylphenyl)ethyl]carbamate

Standard CAS: 421551-75-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
421551-75-9
Multi CAS
No
Molecular Formula
C14H19NO3
Molecular Weight
249.300000
Exact Mass
249.136493
InChI
InChI=1S/C14H19NO3/c1-14(2,3)18-13(17)15-9-8-11-4-6-12(10-16)7-5-11/h4-7,10H,8-9H2,1-3H3,(H,15,17)
InChIKey
NCVPDGAQMNTPMP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
69.77
TPSA
55.4

LogP / Solubility

WLOGP
2.57
MLOGP
2.26
XLogP3
2.3
Consensus LogP
2.38
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.46
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.89
Class (SILICOS-IT)
Poorly 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)
-2.42

Drug-likeness / Medicinal Chemistry

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

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