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CAS 203258-44-0 2-(2-AMINOETHYL)-1 3-DI-BOC-GUANIDINE molecular structure lightbox
CAS RN: 203258-44-0

2-(2-AMINOETHYL)-1 3-DI-BOC-GUANIDINE

  • Product code: SSC-095705
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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: ＞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 203258-44-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞97% 0 Out of Stock Beijing Inquiry

203258-44-0 / tert-butyl N-[N'-(2-aminoethyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

Standard CAS: 203258-44-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
203258-44-0
Multi CAS
No
Molecular Formula
C13H26N4O4
Molecular Weight
302.370000
Exact Mass
302.195405
SMILES
CC(C)(C)OC(=O)NC(=NCCN)NC(=O)OC(C)(C)C
InChI
InChI=1S/C13H26N4O4/c1-12(2,3)20-10(18)16-9(15-8-7-14)17-11(19)21-13(4,5)6/h7-8,14H2,1-6H3,(H2,15,16,17,18,19)
InChIKey
GKQKBELHRNEGCI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Fraction Csp3
0.77
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
3
Molar refractivity
80.1
TPSA
115.04

LogP / Solubility

WLOGP
1.35
MLOGP
1.2
XLogP3
2
Consensus LogP
1.52
Log S (ESOL)
-2.43
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.99
Class (SILICOS-IT)
Moderately 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)
-3.61

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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