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CAS 18807-67-5 (2-BenzyloxycarbonylaMino-ethyl)-carbaMic acid benzyl ester molecular structure lightbox
CAS RN: 18807-67-5

(2-BenzyloxycarbonylaMino-ethyl)-carbaMic acid benzyl ester

  • Product code: SSC-087472
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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: 0.25g
  • 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 18807-67-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

18807-67-5 / benzyl N-[2-(phenylmethoxycarbonylamino)ethyl]carbamate

Standard CAS: 18807-67-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
18807-67-5
Multi CAS
No
Molecular Formula
C18H20N2O4
Molecular Weight
328.400000
Exact Mass
328.142307
SMILES
C1=CC=C(C=C1)COC(=O)NCCNC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C18H20N2O4/c21-17(23-13-15-7-3-1-4-8-15)19-11-12-20-18(22)24-14-16-9-5-2-6-10-16/h1-10H,11-14H2,(H,19,21)(H,20,22)
InChIKey
WVZPWYPJUMOHPS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.22
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
2
Molar refractivity
89.26
TPSA
76.66

LogP / Solubility

WLOGP
2.84
MLOGP
2.51
XLogP3
2.7
Consensus LogP
2.68
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.99
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.71

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
2.5

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