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CAS 135321-84-5 Methyl 4-(N-(tert-butoxycarbonyl)carbaMiMidoyl)benzoate molecular structure lightbox
CAS RN: 135321-84-5

Methyl 4-(N-(tert-butoxycarbonyl)carbaMiMidoyl)benzoate

  • Product code: SSC-043529
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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: 5g
  • 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 135321-84-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

135321-84-5 / methyl 4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoate

Standard CAS: 135321-84-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
135321-84-5
Multi CAS
No
Molecular Formula
C14H18N2O4
Molecular Weight
278.300000
Exact Mass
278.126657
SMILES
CC(C)(C)OC(=O)NC(=N)C1=CC=C(C=C1)C(=O)OC
InChI
InChI=1S/C14H18N2O4/c1-14(2,3)20-13(18)16-11(15)9-5-7-10(8-6-9)12(17)19-4/h5-8H,1-4H3,(H2,15,16,18)
InChIKey
RFBFIJGVXOAJBX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
73.98
TPSA
88.48

LogP / Solubility

WLOGP
2.32
MLOGP
2.05
XLogP3
2.3
Consensus LogP
2.22
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.52
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.64
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.77

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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