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CAS 121680-23-7 TERT-BUTYL 1,4-PHENYLENEDICARBAMATE molecular structure lightbox
CAS RN: 121680-23-7

TERT-BUTYL 1,4-PHENYLENEDICARBAMATE

  • Product code: SSC-024315
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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 121680-23-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

121680-23-7 / tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate

Standard CAS: 121680-23-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
121680-23-7
Multi CAS
No
Molecular Formula
C16H24N2O4
Molecular Weight
308.370000
Exact Mass
308.173607
SMILES
CC(C)(C)OC(=O)NC1=CC=C(C=C1)NC(=O)OC(C)(C)C
InChI
InChI=1S/C16H24N2O4/c1-15(2,3)21-13(19)17-11-7-9-12(10-8-11)18-14(20)22-16(4,5)6/h7-10H,1-6H3,(H,17,19)(H,18,20)
InChIKey
PVLZKBLEVAUWTJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
86.16
TPSA
76.66

LogP / Solubility

WLOGP
4.38
MLOGP
3.87
XLogP3
3.1
Consensus LogP
3.78
Log S (ESOL)
-4.58
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.25
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.54
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.49

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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