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CAS 66389-80-8 TERT-BUTYL 4-CYANOBENZYLCARBAMATE molecular structure lightbox
CAS RN: 66389-80-8

TERT-BUTYL 4-CYANOBENZYLCARBAMATE

  • Product code: SSC-176050
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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, 25g
  • 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 66389-80-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry
5g ＞97% 0 Out of Stock Shanghai Inquiry
10g ＞97% 0 Out of Stock Beijing Inquiry
25g ＞97% 0 Out of Stock Beijing Inquiry

66389-80-8 / tert-butyl N-[(4-cyanophenyl)methyl]carbamate

Standard CAS: 66389-80-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
66389-80-8
Multi CAS
Yes
Molecular Formula
C13H16N2O2
Molecular Weight
232.280000
Exact Mass
232.121178
InChI
InChI=1S/C13H16N2O2/c1-13(2,3)17-12(16)15-9-11-6-4-10(8-14)5-7-11/h4-7H,9H2,1-3H3,(H,15,16)
InChIKey
NCGBJBDHEYDWEC-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
64.23
TPSA
62.12

LogP / Solubility

WLOGP
2.58
MLOGP
2.28
XLogP3
2.1
Consensus LogP
2.32
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.33
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.55
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)
-2.3

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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